“Optimal timing of multiple investment decisions in a wood value chain : a real options approach”. Tschulkow M, Compernolle T, Van Passel S, Journal Of Environmental Management 290, 112590 (2021). http://doi.org/10.1016/J.JENVMAN.2021.112590
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.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 4.01
DOI: 10.1016/J.JENVMAN.2021.112590
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“Structural and institutional heterogeneity among agricultural cooperatives in Ethiopia : does it matter for farmers' welfare?”.Gezahegn TW, Van Passel S, Berhanu T, D'Haese M, Maertens M, Journal Of Agricultural And Resource Economics 46, 325 (2021). http://doi.org/10.22004/AG.ECON.304767
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
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 1
DOI: 10.22004/AG.ECON.304767
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“How do western European farms behave and respond to climate change? A simultaneous irrigation-crop decision model”. Vanschoenwinkel J, Vancauteren M, Van Passel S, Climate change economics 13, 2250009 (2022). http://doi.org/10.1142/S2010007822500099
Abstract: Most farm adaptations are reactive actions that run the risk of locking farm systems into suboptimal long-term trajectories. This is especially the case with regard to water management as water scarcity will be aggravated by climate change. This paper looks into farm irrigation choices in combination with crop choices because a proper crop choice has the potential to reduce water requirements. It proposes an extended Ricardian model to capture multiple adaptation decisions explicitly. The new simultaneous irrigation-crop farm decision model uses spatially detailed farm-level data of over 18,000 European farms on irrigation and seven different crop choices. The analysis shows that larger farmers and farmers in less water-scarce regions that use irrigation are more sensitive to temperature increases than rain-fed agriculture. This might be explained by the fact that these farmers do not experience the real cost of water scarcity because of which they take less efficient decisions.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
DOI: 10.1142/S2010007822500099
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“Why does France not meet its pesticide reduction targets? Farmers' socio-economic trade-offs when adopting agro-ecological practices”. Bjørnåvold A, David M, Bohan DA, Gibert C, Rousselle J-M, Van Passel S, Ecological Economics 198, 107440 (2022). http://doi.org/10.1016/J.ECOLECON.2022.107440
Abstract: Despite substantial policy efforts made by the French government to reduce dependence on pesticides, farming practices are only changing slowly. This paper analyses the socio-economic trade-offs that 110 farmers are currently facing in the transition to agro-ecological practices. A mixed-method approach – a quantitative discrete choice experiment (DCE) and qualitative interviews – was set up to understand these farmers' motivations and perspectives, and how policy can improve to accompany them on the road to low chemical input farming. Results of the DCE indicate that the majority of the farmers in our sample are keen to change practices but are at a loss as to how this can be done, as a number of preferences for this transition came out as inconclusive. Qualitative interviews with a representative sample of the farmers that took part in the DCE complemented this result by illustrating a deep uncertainty for the future and a disconnect felt between authorities and themselves as a group. We argue that this uncertainty contributed to a lack of clear-cut solutions established through the DCE. The indepth discussions with farmers illustrated the wish for concrete and local policy measures based on farmers' networks and peer support.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 7
DOI: 10.1016/J.ECOLECON.2022.107440
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“Adaptation to climate change : the irrigation technology mix of Italian farmers”. Fabri C, Tsagris M, Moretti M, Van Passel S, Applied economic perspectives and policy , 1 (2023). http://doi.org/10.1002/AEPP.13411
Abstract: Farmers should increasingly adopt more water‐efficient irrigation technologies—such as drip irrigation—as a result of climate warming and aggravating water scarcity. We analyze how Italian farmers adapt to climate change by changing their irrigation technology mix. We apply a two‐stage econometric model to data from 5876 Italian farms. We find that farmers' initial reaction to increasing temperatures is reducing their surface‐irrigated fractions. When temperatures increase further, farmers switch toward more sprinkler irrigation. Our results show that farmers are not autonomously moving to drip irrigation in response to climate change, suggesting that government incentives are needed to encourage this transition.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 5.8
DOI: 10.1002/AEPP.13411
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“A Ricardian analysis of climate change impacts on Japan's agriculture : accounting for solar radiation”. Okamura I, Van Passel S, Fabri C, Senda T, Climate change economics 14, 2350022 (2023). http://doi.org/10.1142/S2010007823500227
Abstract: This study evaluates the effects of climate change on the net revenue of farmers in Japan. We adopted the Ricardian model, which implicitly accounts for farmers’ full adaptation. The main findings of this study are as follows. First, the Ricardian regression shows that changes in temperature significantly impact farmers’ net revenue. In contrast, changes in precipitation have limited effects on farmers’ net revenue. The results of future predictions showed that the effects of climate change are positive across the country, with varying degrees between north and south. These results are more optimistic than those in the existing literature, which frequently reveal negative climate change impacts in southern Japan. However, it should be noted that this model assumes full adaptation and does not consider the transition costs of farmers, and understanding the actual adaptive measures is an important remaining issue.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
DOI: 10.1142/S2010007823500227
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“To tax or to ban? A discrete choice experiment to elicit public preferences for phasing out glyphosate use in agriculture”. Bjørnåvold A, David M, Mermet-Bijon V, Beaumais O, Crastes dit Sourd R, Van Passel S, Martinet V, PLoS ONE 18, 1 (2023). http://doi.org/10.1371/JOURNAL.PONE.0283131
Abstract: In 2023, the European Union will vote on the reauthorization of glyphosate use, renewed in 2017 despite concern on impacts on the environment and public health. A ban is supported by several Member States but rejected by most farmers. What are citizens’ preferences to phase out glyphosate? To assess whether taxation could be an alternative to a ban, we conducted a discrete choice experiment in five European countries. Our results reveal that the general public is strongly willing to pay for a reduction in glyphosate use. However, while 75.5% of respondents stated to support a ban in the pre-experimental survey, experimental results reveal that in 73.35% of cases, earmarked taxation schemes are preferred when they lead to a strong reduction in glyphosate use for an increase in food price lower than that induced by a ban. When glyphosate reduction is balanced against its costs, a tax may be preferred.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 3.7
DOI: 10.1371/JOURNAL.PONE.0283131
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“The value of groundwater modeling to support a pump and treat design”. Compernolle T, Van Passel S, Lebbe L, Groundwater monitoring &, remediation 33, 111 (2013). http://doi.org/10.1111/GWMR.12018
Abstract: A wide range of rules, algorithms, and models are available to design an effective pump and treat remediation system. Often, one refers to the effectiveness of the developed pump and treat system to demonstrate how valuable the use of a groundwater model can be. An economic valuation of the groundwater model is usually missing. This study provides a framework that puts the discussion concerning the use of groundwater models in an economic perspective. It is not only demonstrated that a more effective pump and treat system can be designed using a groundwater model, but also the economic implications of using a groundwater model are calculated. A set of economic decision rules is applied to determine the economic value of a groundwater model. It is shown that investing in a groundwater model can be economically worthwhile. The remediation time is reduced, remediation costs are saved and the property can be sold more early. These benefits outweigh the costs of developing a groundwater model, and hence a positive net benefit (NB) is determined.
Keywords: A1 Journal article; Economics
DOI: 10.1111/GWMR.12018
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“Correlation effects of DX centers on electron mobility in delta doped semiconductors investigated by Monte Carlo simulations”. Shi JM, Farias GA, Koenraad PM, van de Stadt AFW, Peeters FM, Wolter JH, Devreese JT, Brazilian journal of physics 27, 327 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 0.732
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“2D semiconductors at the Leuven pulsed field facility”. Bogaerts R, de Keyser A, van Bockstal L, van der Burgt M, van Esch A, Provoost R, Silverans R, Herlach F, Swinnen B, van de Stadt AFW, Koenraad PM, Wolter JH, Karavolas VC, Peeters FM, van de Graaf W, Borghs G, Physicalia magazine 19, 229 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“Artificial atoms and molecules”. Partoens B, Peeters FM, Physicalia magazine 24, 29 (2002)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“Classical model of clusters of screened charges in quantum dots”. Cândido L, Rino J-P, Studart N, Peeters FM, Brazilian journal of physics 27, 312 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.732
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“Electrons in non-homogeneous magnetic fields”. Peeters FM, Matulis A, Brazilian journal of physics 24, 283 (1994)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.81
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“Low dimensional semiconductor structures”. Peeters FM, Hipólito O, Brazilian journal of physics 22, 183 (1992)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.81
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“Polaron effects on cyclotron mass due to interface and slab phonons in GaAs/AlGaAs quantum wells”. Hai G-Q, Studart N, Peeters FM, Brazilian journal of physics 26, 219 (1996)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.81
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“Probing of the electron-phonon interaction using high magnetic fields”. Peeters FM, Physicalia magazine 19, 187 (1997)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“Single and coupled type II quantum dots in magnetic and electric fields”. Janssens KL, Partoens B, Peeters FM, Physicalia magazine 24, 211 (2002)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“Vortex-antivortex ionic crystals in superconducting films with magnetic pinning arays”. Milošević, MV, Peeters FM, Physicalia magazine 26, 355 (2004)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“Vortex-antivortex molecules near a magnetic disk on top of a superconducting film”. Milošević, MV, Peeters FM, Physicalia magazine 25, 185 (2003)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“Van der Waals heterostructures of MoS₂, and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄, and C₄N₃) nanosheets: a first-principles study”. Bafekry A, Yagmurcukardes M, Akgenc B, Ghergherehchi M, Nguyen C, Journal Of Physics D-Applied Physics , 1 (2020). http://doi.org/10.1088/1361-6463/AB876C
Abstract: In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1088/1361-6463/AB876C
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“Semihard iron-based permanent-magnet materials”. Yin L, Juneja R, Lindsay L, Pandey T, Parker DS, Physical Review Applied 15, 024012 (2021). http://doi.org/10.1103/PHYSREVAPPLIED.15.024012
Abstract: Permanent magnets generally require a favorable, but difficult-to-achieve combination of high magnetization, Curie point, and magnetic anisotropy. Thus there have been few, if any, viable permanent magnets developed since the 1982 discovery of Nd2Fe14B [M. Sagawa, S. Fujimura, H. Yamamoto, Y. Matsuura, and S. Hirosawa, J. Appl. Phys. 57, 4094 (1985)]. Here we point out, both by direct first-principles calculations on the iron carbides and silicides Fe5C2, Fe5SiC, and Fe7C3 as well as a discussion of recent experimental findings, that there are numerous rare-earth-free iron-rich potential permanent-magnet materials with sufficient intrinsic magnetic properties to reasonably achieve room-temperature energy products of 20-25 MG Oe. This is substantially better than the performance of the best available rare-earth-free magnets based on ferrite, as well as shape-anisotropy-employing alnico. These magnets could plausibly fill, at low cost, the present performance “gap” [J. M. D. Coey, Scr. Mater. 67, 524 (2012)] between the best rare-earth-free magnets and rare-earth magnets such as Nd2Fe14B and Sm-Co.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.808
DOI: 10.1103/PHYSREVAPPLIED.15.024012
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“A van der Waals heterostructure of MoS₂/MoSi₂N₄, : a first-principles study”. Bafekry A, Faraji M, Ziabari AA, Fadlallah MM, Nguyen C V, Ghergherehchi M, Feghhi SAH, New Journal Of Chemistry 45, 8291 (2021). http://doi.org/10.1039/D1NJ00344E
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).
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.269
DOI: 10.1039/D1NJ00344E
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“Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄, monolayer”. Bafekry A, Faraji M, Fadlallah MM, Ziabari AA, Khatibani AB, Feghhi SAH, Ghergherehchi M, Gogova D, Applied Surface Science 564, 150326 (2021). http://doi.org/10.1016/J.APSUSC.2021.150326
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.387
DOI: 10.1016/J.APSUSC.2021.150326
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“Aluminum and lithium sulfur batteries : a review of recent progress and future directions”. Akgenc B, Sarikurt S, Yagmurcukardes M, Ersan F, Journal Of Physics-Condensed Matter 33, 253002 (2021). http://doi.org/10.1088/1361-648X/ABFA5E
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABFA5E
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“Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy”. Tiwari S, Vanherck J, Van de Put ML, Vandenberghe WG, Sorée B, Physical review research 3, 043024 (2021). http://doi.org/10.1103/PHYSREVRESEARCH.3.043024
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1103/PHYSREVRESEARCH.3.043024
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“Confined magnetoelastic waves in thin waveguides”. Vanderveken F, Mulkers J, Leliaert J, Van Waeyenberge B, Sorée B, Zografos O, Ciubotaru F, Adelmann C, Physical Review B 103, 054439 (2021). http://doi.org/10.1103/PHYSREVB.103.054439
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
DOI: 10.1103/PHYSREVB.103.054439
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“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”. Hoat DM, Duy Khanh Nguyen, Bafekry A, Vo Van On, Ul Haq B, Hoang D-Q, Cocoletzi GH, Rivas-Silva JF, Surfaces and interfaces 27, 101534 (2021). http://doi.org/10.1016/J.SURFIN.2021.101534
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1016/J.SURFIN.2021.101534
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“A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties”. Bafekry A, Stampfl C, Faraji M, Yagmurcukardes M, Fadlallah MM, Jappor HR, Ghergherehchi M, Feghhi SAH, Applied Physics Letters 118, 203103 (2021). http://doi.org/10.1063/5.0051878
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
DOI: 10.1063/5.0051878
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“Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation”. Bafekry A, Stampfl C, Naseri M, Fadlallah MM, Faraji M, Ghergherehchi M, Gogova D, Feghhi SAH, Journal Of Applied Physics 129, 155103 (2021). http://doi.org/10.1063/5.0044976
Abstract: Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
DOI: 10.1063/5.0044976
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“Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures”. Bafekry A, Sarsari IA, Faraji M, Fadlallah MM, Jappor HR, Karbasizadeh S, Nguyen V, Ghergherehchi M, Applied Physics Letters 118, 143102 (2021). http://doi.org/10.1063/5.0046721
Abstract: In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
DOI: 10.1063/5.0046721
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