Records |
Author |
Tschulkow, M.; Compernolle, T.; Van Passel, S. |
Title |
Optimal timing of multiple investment decisions in a wood value chain : a real options approach |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Environmental Management |
Abbreviated Journal |
J Environ Manage |
Volume |
290 |
Issue |
|
Pages |
112590 |
Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
Abstract |
A new reductive catalytic fractionation biorefinery process (RCF) is currently being developed transforming wood into high-value end-products. RCF is considered to be in the pilot stage with a technology readiness level of 5–6. Apart from the RCF-process characteristics, the economic feasibility also depends on the investment decisions that are made upstream and downstream within the wood value chain, increasing the level of uncertainty. Two investment options within the value chain are considered: an option to invest in harvesting equipment and an option to invest in the RCF. To understand the impact of multiple sources of uncertainty on the decision to invest in an innovative RCF-driven wood value chain, an analytical two-factor real options model is presented, accounting for correlated cost and price uncertainties. Two different scenarios, separated and united investments in harvesting equipment and RCF, are analyzed. In both scenarios, market uncertainty postpones investment in comparison to the traditional NPV approach. When both investments are considered separately, the investment in RCF is expected to be earlier than the investment in harvesting equipment. When both investment decisions are united, the probability of investment increases. The study reveals that RCF has the potential to stimulate investments from different investors, –upstream and midstream–, within the wood value chain. Besides, the introduced real options model proofs its ability to assess the economic feasibility of innovative technologies (e.g RCF) individually or within the value chain, taking into account multiple sources of uncertainty. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000656438000005 |
Publication Date |
2021-04-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0301-4797 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
4.01 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.01 |
Call Number |
UA @ admin @ c:irua:179487 |
Serial |
6937 |
Permanent link to this record |
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|
Author |
Srivastava, A.; Van Passel, S.; Valkering, P.; Laes, E.J.W. |
Title |
Power outages and bill savings : a choice experiment on residential demand response acceptability in Delhi |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Renewable & Sustainable Energy Reviews |
Abbreviated Journal |
Renew Sust Energ Rev |
Volume |
143 |
Issue |
|
Pages |
110904 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
Abstract |
This paper conducts a discrete choice experiment among 167 households in the Delhi region in India, to study the acceptability of demand response (DR) programs among upper-income households. Attributes include rate types, rate bands, reductions in power outages, and expected monthly savings. Results indicate a preference for time-of-use pricing over real-time pricing, and a preference for three rate slabs per day over two. Respondents prioritize reductions in power outages and minimizing potential expenses, reflecting the financial sensitivity and energy poverty relative to other countries. Respondents' ages and incomes further affect the value that they attach to reductions in power outages. The paper proposes various structures of DR programs that could achieve high predicted enrollment and concludes by estimating the potential benefits of implementing such programs. Overall, the analysis indicates that a DR program could be feasible in a developing country context, particularly if it is designed keeping in mind local socio-economic considerations. This may be supported through further confirmatory research. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000637710200016 |
Publication Date |
2021-03-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1364-0321; 1879-0690 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
8.05 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 8.05 |
Call Number |
UA @ admin @ c:irua:178188 |
Serial |
6938 |
Permanent link to this record |
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Author |
Thomassen, G.; Dewulf, J.; Van Passel, S. |
Title |
Prospective material and substance flow analysis of the end-of-life phase of crystalline silicon-based PV modules |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
Volume |
176 |
Issue |
|
Pages |
105917 |
Keywords |
A1 Journal article; Engineering Management (ENM) |
Abstract |
The approaching end-of life phase of early installed PV modules gave rise to a variety of potential end-of-life strategies, ranging from basic generic waste management strategies to advanced case-specific recycling options. However, no comprehensive assessment on the full range of technological possibilities is available and only limited attention was given to the material recovery rates of these different technologies in light of circular economy. In addition, current material recovery rates are indifferent towards the material value and the value of their secondary applications. Based on an extensive literature review, ten end-of-life scenarios with potential learning effects are identified and their material flows are quantified using a combined material and substance flow analysis. Subsequently, material recovery rates from a mass, economic value and embodied energy perspective are calculated, incorporating the differences in secondary applications. The differences in the mass-based recovery rates of the seven end-of-life scenarios that did not have landfill or municipal waste incineration as the main destination were minimal, as 73-79% of the mass was recovered for the best-case learning scenario. For the economic value recovery rate (9-66%) and the embodied energy recovery rate (18-45%), more profound differences were found. The collection rate was identified as most crucial parameter for all end-of-life scenarios, learning scenarios and recycling indicators. The mass-based recovery rate might favor end-of-life scenarios that lead to dissipation of valuable materials in non-functional secondary applications. Additional targets are required to avoid cascading of valuable materials and to avoid the economic cost and environmental burden of virgin materials. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000708339400003 |
Publication Date |
2021-10-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.2 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 13.2 |
Call Number |
UA @ admin @ c:irua:182462 |
Serial |
6939 |
Permanent link to this record |
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|
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Author |
Nabavi-Pelesaraei, A.; Azadi, H.; Van Passel, S.; Saber, Z.; Hosseini-Fashami, F.; Mostashari-Rad, F.; Ghasemi-Mobtaker, H. |
Title |
Prospects of solar systems in production chain of sunflower oil using cold press method with concentrating energy and life cycle assessment |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Energy |
Abbreviated Journal |
Energy |
Volume |
223 |
Issue |
|
Pages |
120117 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
Abstract |
The aim of this study is determination of exergoenvironmental efficiency for using solar technologies in sunflower oil production in Iran. Accordingly, the applications of photovoltaic and photovoltaic/thermal systems were evaluated for both agricultural and industrial phases of sunflower oil production. Energy results reveal that 1 ton of sunflower oil consumes and produces about 180,354 and 39,400 MJ energy, respectively. About 86% of total energy consumption belongs to agricultural phase and electricity with 32%, has the highest share of total energy consumption. IMPACT 2002+ method and cumulative energy demand of life cycle assessment are applied to 3 defined scenarios including Present, photovoltaic and photovoltaic/thermal. Results indicate that total amounts of climate change in Present scenarios is 24537.53 kg CO2 eq.. The highest share of human health (90%), ecosystem quality (90%) and climate change (50%) in all scenarios belongs to direct emissions. Results also illustrates that total cumulative energy demand of Present, photovoltaic and photovoltaic/thermal scenarios are about 177,538, 99,054 and 132,158 MJ 1TSO(-1), respectively. Furthermore, the most contribution of non-renewable resources and fossil fuels belongs to electricity (37%), nitrogen (52%) and photovoltaic/thermal panels (39%) in Present, photovoltaic and photovoltaic/thermal scenarios, respectively. Finally the photovoltaic scenario is the best environmental-friendly scenario. (c) 2021 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000637964000003 |
Publication Date |
2021-02-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0360-5442 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.52 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.52 |
Call Number |
UA @ admin @ c:irua:178193 |
Serial |
6940 |
Permanent link to this record |
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|
|
Author |
Azadi, H.; Van Passel, S.; Cools, J. |
Title |
Rapid economic valuation of ecosystem services in man and biosphere reserves in Africa : a review |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Global Ecology and Conservation |
Abbreviated Journal |
|
Volume |
28 |
Issue |
|
Pages |
e01697 |
Keywords |
A1 Journal article; Engineering Management (ENM) |
Abstract |
Y Ecosystem services (ESs) include the benefits people receive from ecosystems that support the socio-economic requirements and human well-being. The Man and Biosphere (MAB) programs are a scientific plan in the African context that is linked to governments and attempts to create a systematic ground to enhance the relationship between individuals and their environments. Using economic valuation methods, the main objective of this study was to perform a systematic review on studies undertaken in African countries in order to expose the role of MAB programs in conserving ESs in these countries. Based on the results, MAB programs offer both the protection of cultural ecosystem services and the improvement of livelihoods. Moreover, the MAB programs enable biosphere reserves to help national governments find solutions to the pressing challenges in Africa. In conclusion, policymakers should be aware of the main goal of ESs valuation approaches. In other words, the main goal should focus on the creation of prevention rather than rehabilitation activities in order to avoid the loss of ecosystem services mainly at the cost of users. Overall, the findings of this study underlined that economic valuation methods should provide evidence to underpin the development of policy instruments for the conservation of ESs in African countries. More importantly, ESs conservation strategies should consider various measures to reduce human impacts while also considering their well-being. In this context, the study's main implication is that human well-being is determined not only by the quantity but also by the quality of ESs. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000684309900002 |
Publication Date |
2021-06-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
23519894; 2351-9894 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:180530 |
Serial |
6941 |
Permanent link to this record |
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|
Author |
Azadi, H.; Moghaddam, S.M.; Burkart, S.; Mahmoudi, H.; Van Passel, S.; Kurban, A.; Lopez-Carr, D. |
Title |
Rethinking resilient agriculture : from Climate-Smart Agriculture to Vulnerable-Smart Agriculture |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
Volume |
319 |
Issue |
|
Pages |
128602 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
Abstract |
Climate-Smart Agriculture (CSA) is seeking to overcome the food security problem and develop rural livelihoods while minimizing negative impacts on the environment. However, when such synergies exist, the situation of small-scale farmers is often overlooked, and they are unable to implement new practices and technologies. Therefore, the main aim of this study is to improve CSA by adding the neglected but very important element “small-scale farmer”, and introduce Vulnerable-Smart Agriculture (VSA) as a complete version of CSA. VSA indicates, based on the results of this study, that none of the decisions made by policymakers can be realistic and functional as long as the voice of the farmers influenced by their decisions is not heard. Therefore, to identify different levels for possible interventions and develop VSA monitoring indicators, a new conceptual framework needs to be developed. This study proposed such a framework consisting of five elements: prediction of critical incidents by farmers, measuring the consequences of incidents, identifying farmers' coping strategies, assessing farmers' livelihood capital when facing an incident, and adapting to climate incidents. The primary focus of this study is on farmers' learning and operational preparation to deal with tension and disasters at farm level. Understanding the implications of threats from climate change and the recognizing of coping mechanisms will contribute to an increase in understanding sustainable management. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000728681500005 |
Publication Date |
2021-08-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0959-6526 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.715 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.715 |
Call Number |
UA @ admin @ c:irua:184869 |
Serial |
6942 |
Permanent link to this record |
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|
Author |
Annys, S.; Van Passel, S.; Dessein, J.; Ghebreyohannes, T.; Adgo, E.; Nyssen, J. |
Title |
Small-scale irrigation expansion along the dam-regulated Tekeze River in Northern Ethiopia |
Type |
A1 Journal article |
Year |
2020 |
Publication |
International Journal Of Water Resources Development |
Abbreviated Journal |
Int J Water Resour D |
Volume |
|
Issue |
|
Pages |
1-22 |
Keywords |
A1 Journal article; Engineering Management (ENM) |
Abstract |
Based on extensive field information, farmer-led small-scale irrigation systems along the dam-regulated Tekeze River is investigated and the likelihood of future irrigation expansion within the area with modelled potential is discussed, considering facilitating and hampering factors. Due to dam-induced hydrologic alterations, downstream socio-ecological systems have strongly transformed as the irrigated area has quadrupled and the post-dam potential for perennial crop cultivation has attracted numerous migrant investors to the area, inducing inequalities but also providing opportunities. Future dam construction should involve tailored policy interventions to facilitate irrigation expansion, while safeguarding equal and sustainable access to water and land. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000569995600001 |
Publication Date |
2020-09-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0790-0627 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.1 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.1; 2020 IF: 2.088 |
Call Number |
UA @ admin @ c:irua:171952 |
Serial |
6943 |
Permanent link to this record |
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Author |
Gezahegn, T.W.; Van Passel, S.; Berhanu, T.; D'Haese, M.; Maertens, M. |
Title |
Structural and institutional heterogeneity among agricultural cooperatives in Ethiopia : does it matter for farmers' welfare? |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Agricultural And Resource Economics |
Abbreviated Journal |
J Agr Resour Econ |
Volume |
46 |
Issue |
2 |
Pages |
325-342 |
Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
Abstract |
This paper analyzes how structural and institutional heterogeneity among irrigation cooperatives shapes the impact of membership on farmers' welfare in northern Ethiopia, using a novel heteroskedasticity-based identification strategy. More specifically, we estimate how cooperative characteristics influence members' income and poverty level. We find that stricter water use regulations have income-enhancing and poverty-reducing effects for farmers. We also find that farmers benefit more from membership in larger, younger, and bottom-up cooperatives initiated through grassroots collective action. Our findings have implications for irrigation development in Ethiopia and call for a better deliberation of organizational heterogeneity in cooperative impact studies |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000656121100010 |
Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1068-5502; 2327-8285 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
1 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 1 |
Call Number |
UA @ admin @ c:irua:179190 |
Serial |
6945 |
Permanent link to this record |
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Author |
Larraín, M.; Van Passel, S.; Thomassen, G.; Van Gorp, B.; Nhu, T.T.; Huysveld, S.; Van Geem, K.M.; De Meester, S.; Billen, P. |
Title |
Techno-economic assessment of mechanical recycling of challenging post-consumer plastic packaging waste |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
Volume |
170 |
Issue |
|
Pages |
105607 |
Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
Abstract |
Increasing plastic recycling rates is crucial to tackle plastic pollution and reduce consumption of fossil resources. Recycling routes for post-consumer plastic fractions that are technologically and economically feasible remain a challenge. Profitable value chains for recycling mixed film and tray-like plastics have hardly been implemented today, in sharp contrast to recycling of relatively pure fractions such as polyethylene terephthalate and high-density polyethylene bottles. This study examines the economic feasibility of implementing mechanical recycling for plastic waste such as polypropylene, polystyrene, polyethylene films and mixed polyolefins. In most European countries these plastic fractions are usually incinerated or landfilled whilst in fact technologies exist to mechanically recycle them into regranulates or regrinds. Results show that the economic incentives for the recycling of plastic packaging depend predominantly on the product price and product yield. At current price levels, the most profitable plastic fraction to be recycled is PS rigids, with an internal rate of return of 14%, whereas the least profitable feed is a mixed polyolefin fraction with a negative internal rate of return in a scenario with steadily rising oil prices. Moreover, these values would be substantially reduced if oil prices, and therefore plastic product prices decrease. Considering a discount rate of 15% for a 15-year period, mechanical recycling is not profitable if no policy changes would be imposed by governments. Clearly low oil prices may jeopardize the mechanical recycling industry, inducing the need for policies that would increase the demand of recycled products such as imposing minimal recycled content targets. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000667309200042 |
Publication Date |
2021-04-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.313 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.313 |
Call Number |
UA @ admin @ c:irua:177325 |
Serial |
6946 |
Permanent link to this record |
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Author |
Admasu, W.F.; Boerema, A.; Nyssen, J.; Minale, A.S.; Tsegaye, E.A.; Van Passel, S. |
Title |
Uncovering ecosystem services of expropriated land : the case of urban expansion in Bahir Dar, Northwest Ethiopia |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Land |
Abbreviated Journal |
|
Volume |
9 |
Issue |
10 |
Pages |
395-20 |
Keywords |
A1 Journal article; Engineering Management (ENM); Ecosystem Management |
Abstract |
In Ethiopia, urban expansion happens at high rates and results in land expropriations often at the cost of agriculture and forests. The process of urban expansion does not include assessment of ecosystem services (ES). This has been causing unintended environmental problems. This study aims to uncover ES of three most important land use types (cropland, agroforestry, and grassland) that are threatened by land expropriation for urban expansion in Bahir Dar City. The study applied a participatory approach using community perception and expert judgments (N = 108). Respondents were asked to locate their perceptions on the use of 35 different ES, and then to evaluate the potential of the land use. Respondents were shown to have the ability to differentiate between ES and land use in terms of their potential to deliver ES. The results show that agroforestry is expected to have a high relevant potential to deliver 31% of all ES, but cropland 20% and grassland 14%. Food, fodder, timber, firewood, fresh water, energy, compost, climate regulation, erosion prevention, and water purification and treatment were identified as the ten most important services. It is not only the provisioning services that are being supplied by the land use types which are expropriated for urbanization, but also regulating, supporting and cultural services. To ensure sustainable urban land development, we suggest the consideration of the use of ES and the potential of the land use to supply ES when making land use decisions, including land expropriation for urban expansion. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000586875900001 |
Publication Date |
2020-10-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:173628 |
Serial |
6948 |
Permanent link to this record |
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Author |
Meng, X.; Chen, S.; Peng, H.; Bai, H.; Zhang, S.; Su, X.; Tan, G.; Van Tendeloo, G.; Sun, Z.; Zhang, Q.; Tang, X.; Wu, J. |
Title |
Ferroelectric engineering : enhanced thermoelectric performance by local structural heterogeneity |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Science China : materials |
Abbreviated Journal |
Sci China Mater |
Volume |
|
Issue |
|
Pages |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Although traditional ferroelectric materials are usually dielectric and nonconductive, GeTe is a typical ferroelectric semiconductor, possessing both ferroelectric and semiconducting properties. GeTe is also a widely studied thermoelectric material, whose performance has been optimized by doping with various elements. However, the impact of the ferroelectric domains on the thermoelectric properties remains unclear due to the difficulty to directly observe the ferroelectric domains and their evolutions under actual working conditions where the material is exposed to high temperatures and electric currents. Herein, based on in-situ investigations of the ferroelectric domains and domain walls in both pure and Sb-doped GeTe crystals, we have been able to analyze the dynamic evolution of the ferroelectric domains and domain walls, exposed to an electric field and temperature. Local structural heterogeneities and nano-sized ferroelectric domains are generated due to the interplay of the Sb3+ dopant and the Ge-vacancies, leading to the increased number of charged domain walls and a much improved thermoelectric performance. This work reveals the fundamental mechanism of ferroelectric thermoelectrics and provides insights into the decoupling of previously interdependent properties such as thermo-power and electrical conductivity. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000749973500001 |
Publication Date |
2022-02-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2095-8226; 2199-4501 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.1 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 8.1 |
Call Number |
UA @ admin @ c:irua:186429 |
Serial |
6959 |
Permanent link to this record |
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Author |
Lu, W.; Cui, W.; Zhao, W.; Lin, W.; Liu, C.; Van Tendeloo, G.; Sang, X.; Zhao, W.; Zhang, Q. |
Title |
In situ atomistic insight into magnetic metal diffusion across Bi0.5Sb1.5Te3 quintuple layers |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
Volume |
|
Issue |
|
Pages |
2102161 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Diffusion and occupancy of magnetic atoms in van der Waals (VDW) layered materials have significant impact on applications such as energy storage, thermoelectrics, catalysis, and topological phenomena. However, due to the weak VDW bonding, most research focus on in-plane diffusion within the VDW gap, while out-of-plane diffusion has rarely been reported. Here, to investigate out-of-plane diffusion in VDW-layered Bi2Te3-based alloys, a Ni/Bi0.5Sb1.5Te3 heterointerface is synthesized by depositing magnetic Ni metal on a mechanically exfoliated Bi0.5Sb1.5Te3 (0001) substrate. Diffusion of Ni atoms across the Bi0.5Sb1.5Te3 quintuple layers is directly observed at elevated temperatures using spherical-aberration-corrected scanning transmission electron microscopy (STEM). Density functional theory calculations demonstrate that the diffusion energy barrier of Ni atoms is only 0.31-0.45 eV when they diffuse through Te-3(Bi, Sb)(3) octahedron chains. Atomic-resolution in situ STEM reveals that the distortion of the Te-3(Bi, Sb)(3) octahedron, induced by the Ni occupancy, drives the formation of coherent NiM (M = Bi, Sb, Te) at the heterointerfaces. This work can lead to new strategies to design novel thermoelectric and topological materials by introducing magnetic dopants to VDW-layered materials. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000751742300001 |
Publication Date |
2022-02-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2196-7350 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.4 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 5.4 |
Call Number |
UA @ admin @ c:irua:186421 |
Serial |
6960 |
Permanent link to this record |
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Author |
Sun, C.; Liao, X.; Peng, H.; Zhang, C.; Van Tendeloo, G.; Zhao, Y.; Wu, J. |
Title |
Interfacial gliding-driven lattice oxygen release in layered cathodes |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Cell reports physical science |
Abbreviated Journal |
|
Volume |
3 |
Issue |
1 |
Pages |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The oxygen release of layered cathodes causes many battery failures, but the underlying mechanism in an actual working cathode is still elusive as it involves secondary agglomerates that introduce complicated boundary structures. Here, we report a general structure instability on the mismatch boundaries driven by interfacial gliding-it introduces a shear stress causing a distortion of the metal-oxygen octahedra framework that reduces its kinetic stability. The migration of cations and diffusion of oxygen vacancies continue to degrade the whole particle from the boundary to the interior, followed by the formation of nano-sized cracks on the fast-degrading interfaces. This work reveals a robust chemical and mechanical interplay on the oxygen release inherent to the intergranular boundaries of layered cathodes. It also suggests that radially patterned columnar grains with low-angle planar boundaries would be an efficient approach to mitigate the boundary oxygen release. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000745659500012 |
Publication Date |
2021-12-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:186420 |
Serial |
6961 |
Permanent link to this record |
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Author |
Missen, O.P.; Mills, S.J.; Canossa, S.; Hadermann, J.; Nenert, G.; Weil, M.; Libowitzky, E.; Housley, R.M.; Artner, W.; Kampf, A.R.; Rumsey, M.S.; Spratt, J.; Momma, K.; Dunstan, M.A. |
Title |
Polytypism in mcalpineite : a study of natural and synthetic Cu₃TeO₆ |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
Volume |
78 |
Issue |
1 |
Pages |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Synthetic and naturally occurring forms of tricopper orthotellurate, (Cu3TeO6)-Te-II-O-IV (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, (Cu3TeO6)-Te-II-O-IV is shown to occur in two polytypes. The higher-symmetric (Cu3TeO6)-Te-II-O-IV-1C polytype is cubic, space group 1a (3) over bar, with a = 9.537 (1) angstrom and V = 867.4 (3) angstrom(3) as reported in previous studies. The 1C polytype is a well characterized structure consisting of alternating layers of (CuO6)-O-II octahedra and both (CuO6)-O-II and (TeO6)-O-VI octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic (Cu3TeO6)-Te-II-O-IV-2O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2O polytype crystallizes in space group Pcca, with a = 9.745 (3) angstrom, b = 9.749 (2) angstrom, c = 9.771 (2) angstrom and V = 928.3 (4) angstrom(3) . High-precision XRPD data were also collected on (Cu3TeO6)-Te-II-O-IV-2O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) angstrom, b = 9.55853 (11) angstrom, c = 9.62891 (15) angstrom and V = 880.03 (2) angstrom(3) . The lower symmetry of the 2O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second (CuO6)-O-II and (TeO6)-O-VI octahedral layer by (1/4, 1/4, 0), leading to an offset of (TeO6)-O-VI and (CuO6)-O-II octahedra in every second layer giving an ABAB* stacking arrangement. Syntheses of (Cu3TeO6)-Te-II-O-IV showed that low-temperature (473 K) hydrothermal conditions generally produce the 2O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of (Cu3TeO6)-Te-II-O-IV. In Raman spectroscopy, (Cu3TeO6)-Te-II-O-IV-1C has a single strong band around 730 cm(-1), whereas (Cu3TeO6)-Te-II-O-IV-2O shows a broad double maximum with bands centred around 692 and 742 cm(-1). |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000752899700003 |
Publication Date |
2022-01-18 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2052-5206 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.9 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 1.9 |
Call Number |
UA @ admin @ c:irua:186529 |
Serial |
6962 |
Permanent link to this record |
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Author |
Milošević, M.V.; Mandrus, D. |
Title |
2D quantum materials : magnetism and superconductivity |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
130 |
Issue |
18 |
Pages |
180401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000720289900004 |
Publication Date |
2021-11-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:184090 |
Serial |
6963 |
Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. |
Title |
A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
Volume |
45 |
Issue |
18 |
Pages |
8291-8296 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers). |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000642436200001 |
Publication Date |
2021-03-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.269 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.269 |
Call Number |
UA @ admin @ c:irua:178300 |
Serial |
6964 |
Permanent link to this record |
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Author |
Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H. |
Title |
Ab initio prediction of semiconductivity in a novel two-dimensional Sb₂X₃ (X= S, Se, Te) monolayers with orthorhombic structure |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
Volume |
11 |
Issue |
1 |
Pages |
10366 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000656961400019 |
Publication Date |
2021-05-14 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.259 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.259 |
Call Number |
UA @ admin @ c:irua:179188 |
Serial |
6965 |
Permanent link to this record |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
Volume |
14 |
Issue |
15 |
Pages |
4167 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000682047700001 |
Publication Date |
2021-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1996-1944 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.654 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.654 |
Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
Permanent link to this record |
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Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
Volume |
154 |
Issue |
11 |
Pages |
114503 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000629831900001 |
Publication Date |
2021-03-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
13 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.965 |
Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
Permanent link to this record |
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Author |
Zalalutdinov, M.K.; Robinson, J.T.; Fonseca, J.J.; LaGasse, S.W.; Pandey, T.; Lindsay, L.R.; Reinecke, T.L.; Photiadis, D.M.; Culbertson, J.C.; Cress, C.D.; Houston, B.H. |
Title |
Acoustic cavities in 2D heterostructures |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
Volume |
12 |
Issue |
1 |
Pages |
3267 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50-600GHz frequency (f) range with f x Q up to 1 x 10(14). Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons. Here, authors report on acoustic cavities in 2D materials operating in the 50-600GHz range and show that quality factors approach the limit set by lattice anharmonicity. Functionality expanded by heterogeneities (steps and interfaces) is demonstrated through coupled cavities and frequency comb generation. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000660772400004 |
Publication Date |
2021-06-01 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 12.124 |
Call Number |
UA @ admin @ c:irua:179597 |
Serial |
6968 |
Permanent link to this record |
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|
|
Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
Title |
Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
564 |
Issue |
|
Pages |
150326 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000675534500002 |
Publication Date |
2021-06-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ admin @ c:irua:180421 |
Serial |
6970 |
Permanent link to this record |
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|
Author |
Akgenc, B.; Sarikurt, S.; Yagmurcukardes, M.; Ersan, F. |
Title |
Aluminum and lithium sulfur batteries : a review of recent progress and future directions |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
25 |
Pages |
253002 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000655281200001 |
Publication Date |
2021-04-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:179034 |
Serial |
6971 |
Permanent link to this record |
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Author |
Cunha, S.M.; de Costa, D.R.; Pereira Jr, J.M.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M. |
Title |
Band-gap formation and morphing in alpha-T-3 superlattices |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
104 |
Issue |
11 |
Pages |
115409 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Electrons in alpha-T-3 lattices behave as condensed-matter analogies of integer-spin Dirac fermions. The three atoms making up the unit cell bestow the energy spectrum with an additional energy band that is completely flat, providing unique electronic properties. The interatomic hopping term, alpha, is known to strongly affect the electronic spectrum of the two-dimensional (2D) lattice, allowing it to continuously morph from graphenelike responses to the behavior of fermions in a dice lattice. For pristine lattice structures the energy bands are gapless, but small deviations in the atomic equivalence of the three sublattices will introduce gaps in the spectrum. It is unknown how these affect transport and electronic properties such as the energy spectrum of superlattice minibands. Here we investigate the dependency of these properties on the parameter a accounting for different symmetry-breaking terms, and we show how it affects band-gap formation. Furthermore, we find that superlattices can force band gaps to close and shift in energy. Our results demonstrate that alpha-T-3 superlattices provide a versatile material for 2D band-gap engineering purposes. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000696091600003 |
Publication Date |
2021-09-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:181544 |
Serial |
6972 |
Permanent link to this record |
|
|
|
Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
Title |
Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
32 |
Pages |
325702 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000666698000001 |
Publication Date |
2021-05-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:179647 |
Serial |
6974 |
Permanent link to this record |
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|
|
Author |
Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. |
Title |
Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
|
Volume |
3 |
Issue |
4 |
Pages |
043024 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
|
Language |
|
Wos |
000707506500001 |
Publication Date |
2021-10-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:182522 |
Serial |
6975 |
Permanent link to this record |
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|
|
Author |
Vanderveken, F.; Mulkers, J.; Leliaert, J.; Van Waeyenberge, B.; Sorée, B.; Zografos, O.; Ciubotaru, F.; Adelmann, C. |
Title |
Confined magnetoelastic waves in thin waveguides |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
5 |
Pages |
054439 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The characteristics of confined magnetoelastic waves in nanoscale ferromagnetic magnetostrictive waveguides have been investigated by a combination of analytical and numerical calculations. The presence of both magnetostriction and inverse magnetostriction leads to the coupling between confined spin waves and elastic Lamb waves. Numerical simulations of the coupled system have been used to extract the dispersion relations of the magnetoelastic waves as well as their mode profiles. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000627548800003 |
Publication Date |
2021-02-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:177607 |
Serial |
6976 |
Permanent link to this record |
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|
|
Author |
Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M. |
Title |
Coulomb impurity on a Dice lattice : atomic collapse and bound states |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
105 |
Issue |
3 |
Pages |
035427 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000749375200002 |
Publication Date |
2022-01-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
3 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:186387 |
Serial |
6977 |
Permanent link to this record |
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Author |
Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. |
Title |
Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
29 |
Pages |
16289-16295 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000680445800055 |
Publication Date |
2021-07-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:180455 |
Serial |
6978 |
Permanent link to this record |
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Author |
Hoat, D.M.; Duy Khanh Nguyen; Bafekry, A.; Vo Van On; Ul Haq, B.; Hoang, D.-Q.; Cocoletzi, G.H.; Rivas-Silva, J.F. |
Title |
Developing feature-rich electronic and magnetic properties in the beta-As monolayer for spintronic and optoelectronic applications by C and Si doping : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
Volume |
27 |
Issue |
|
Pages |
101534 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this work, the carbon (C) and silicon (Si) doping and codoping effects on beta-arsenene (As) monolayer structural, electronic, and magnetic properties have been comprehensively investigated using first-principles calculations. The studied two-dimensional (2D) materials exhibit good stability. Pristine beta-As single layer is an indirect gap semiconductor with a band gap of 1.867(2.441) eV as determined by PBE(HSE06) functional. Due to the difference in atomic size and electronic interactions, C and Si substitution induces a significant local structural distortion. Depending upon dopant concentration and doping sites, feature-rich electronic properties including non-magnetic semiconductor, magnetic semiconductor and half-metallicity may be obtained, which result from p-p interactions. High spin-polarization at the Fermi level vicinity and significant magnetism suggest As:1C, As:2C, As:1Si, As:2Si, and As:CSi systems as prospective spintronic 2D materials. While, the C-C, Si-Si, and C-Si dimer doping decreases electronic band gap, making the layer more suitable for applications in optoelectronic devices. Results presented herein may suggest an efficient approach to create novel multi-functional 2D materials from beta-As monolayer. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
|
Language |
|
Wos |
000711791100002 |
Publication Date |
2021-10-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2468-0230 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:184138 |
Serial |
6979 |
Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H. |
Title |
A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
118 |
Issue |
20 |
Pages |
203103 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000691329900002 |
Publication Date |
2021-05-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.411 |
Call Number |
UA @ admin @ c:irua:181725 |
Serial |
6980 |
Permanent link to this record |