| Reference : Effective scheme to determine accurate defect formation energies and charge transitio... |
| Scientific journals : Article | |||
| Physical, chemical, mathematical & earth Sciences : Physics | |||
| Physics and Materials Science; Computational Sciences | |||
| http://hdl.handle.net/10993/34378 | |||
| Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors | |
| English | |
| Yao, Cang Lang [] | |
| Li, Jian Chen [] | |
| Gao, Wang [] | |
Tkatchenko, Alexandre  [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >] | |
| Jiang, Qing [] | |
| Dec-2017 | |
| Physical Review. B : Solid State | |
| American Physical Society | |
| 96 | |
| 245203 | |
| Yes | |
| International | |
| 0556-2805 | |
| [en] We propose an effective method to accurately determine the defect formation energy Ef and charge transition
level ε of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap Eg of pristine host materials. We find that Ef of the point defects can be effectively separated into geometric and electronic contributions with a functional form: Ef = χEcoh + λEg, where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of Ecoh and Eg reproduces Ef with an accuracy better than 5% for electronic structure methods ranging from hybrid densityfunctional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ε is also determined by Ecoh/Eg and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of Ef and ε of the point defects for RPA and experiments based on semilocal DFT calculations. | |
| http://hdl.handle.net/10993/34378 |
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