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Author |
Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. |
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Title |
Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
118 |
Issue |
118 |
Pages |
104306 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell. |
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Wos |
000361636900031 |
Publication Date |
2015-09-09 |
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ISSN |
0021-8979 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
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Notes |
This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. |
Approved ![sorted by Approved field, descending order (down)](img/sort_desc.gif) |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
c:irua:128729 |
Serial |
4056 |
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Author |
Sahin, H.; Leenaerts, O.; Singh, S.K.; Peeters, F.M. |
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Title |
Graphane |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Wiley Interdisciplinary Reviews: Computational Molecular Science |
Abbreviated Journal |
Wires Comput Mol Sci |
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Volume |
5 |
Issue |
5 |
Pages |
255-272 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255-272. doi: 10.1002/wcms.1216 For further resources related to this article, please visit the . Conflict of interest: The authors have declared no conflicts of interest for this article. |
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000352862700001 |
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2015-03-12 |
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1759-0876; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
14.016 |
Times cited |
54 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. H. Sahin is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved ![sorted by Approved field, descending order (down)](img/sort_desc.gif) |
Most recent IF: 14.016; 2015 IF: 11.885 |
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Call Number |
c:irua:125996 |
Serial |
1366 |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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Title |
Adsorption of small molecules on graphene |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Microelectronics journal |
Abbreviated Journal |
Microelectron J |
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40 |
Issue |
4/5 |
Pages |
860-862 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment. |
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Luton |
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000265870200058 |
Publication Date |
2008-12-26 |
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0026-2692; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.163 |
Times cited |
116 |
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Approved ![sorted by Approved field, descending order (down)](img/sort_desc.gif) |
Most recent IF: 1.163; 2009 IF: 0.778 |
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Call Number |
UA @ lucian @ c:irua:77030 |
Serial |
65 |
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