Reference : Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic sta...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic stability
Barragan-Yani, Daniel mailto [> >]
Polfus, Jonathan M. [> >]
Wirtz, Ludger mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)]
Physical Review Materials
American Physical Society
[en] 2D materials ; Defects ; electronic structure
[en] Structural, electronic, and thermodynamic properties of native defects in GaS and GaSe monolayers are investigated by means of accurate ab initio calculations. Based on their charge transition levels we assess the influence of the studied defects on the electrical properties of the monolayers. Specifically, we show that native defects do not behave as shallow dopants and their presence cannot account for the experimentally observed intrinsic doping. In addition, we predict that native defects are efficient compensation and recombination centers. Besides pointing out their detrimental nature, we also calculate the corresponding finite-temperature formation energies and provide a window of growth conditions able to reduce the concentration of all relevant native defects.
Researchers ; Professionals ; Students
FnR ; FNR11402387 > Ludger Wirtz > 2Defect > 2d Materials Beyond Graphene > 01/04/2017 > 31/03/2021 > 2016

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PhysRevMaterials.6.114002.pdfPublisher postprint3.24 MBView/Open

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SuppMat_DefectsTHERMO_GaMono.pdfsupplementary material7.21 MBView/Open

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