Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic stability

Barragan-Yani, Daniel; Polfus, Jonathan M.; WIRTZ, Ludger

doi:10.1103/PhysRevMaterials.6.114002

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Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic stability

Barragan-Yani, Daniel; Polfus, Jonathan M.; WIRTZ, Ludger

2022 • In Physical Review Materials, 6 (11), p. 114002

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10.1103/PhysRevMaterials.6.114002

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Keywords :

2D materials; Defects; electronic structure

Abstract :

[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.

Disciplines :

Physics

Author, co-author :

Barragan-Yani, Daniel

Polfus, Jonathan M.

WIRTZ, Ludger ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

External co-authors :

yes

Language :

English

Title :

Native defects in monolayer GaS and GaSe: Electrical properties and thermodynamic stability

Publication date :

2022

Journal title :

Physical Review Materials

eISSN :

2475-9953

Publisher :

American Physical Society

Volume :

Issue :

Pages :

114002

Peer reviewed :

Peer Reviewed verified by ORBi

Focus Area :

Physics and Materials Science

FnR Project :

FNR11402387 - 2d Materials Beyond Graphene, 2016 (01/04/2017-31/03/2021) - Ludger Wirtz

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