Intrinsic defects of GaSe
文献类型：期刊论文
| 作者 | Deak, Peter3; Han Miaomiao4; Lorke, Michael3; Tabriz, Meisam Farzalipour1,3; Frauenheim, Thomas2,3,5 |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2020-07-01 |
| 卷号 | 32 |
| 关键词 | GaSe 2D-materials intrinsic defects hybrid functional |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/1361-648X/ab7fdb |
| 通讯作者 | Deak, Peter(deak@bccms.uni-bremen.de) |
| 英文摘要 | GaSe is a layered semiconductor with an optical band gap tunable by the number of layers in a thin film. This is promising for application in micro/optoelectronics and photovoltaics. However, for that, knowledge about the intrinsic defects are needed, since they may influence device behavior. Here we present a comprehensive study of intrinsic point defects in both bulk and monolayer (ML) GaSe, using an optimized hybrid functional which reproduces the band gap and is Koopmans' compliant. Formation energies and charge transition levels are calculated, the latter in good agreement with available experimental data. We find that the only intrinsic donor is the interlayer gallium interstitial, which is absent in the case of the ML. The vacancies are acceptors, the selenium interstitial is electrically inactive, and small intrinsic defect complexes have formation energies too high to play a role in the electronic properties of samples grown under quasi-equilibrium conditions. Bulk GaSe is well compensated by the intrinsic defects, and is an ideal substrate. The ML is intrinsically p-type, and p-type doping cannot be compensated either. The opening of the band gap changes the defect physics considerably with respect to the bulk. |
| WOS关键词 | OPTICAL-PROPERTIES ; SPECTROSCOPY ; SN |
| 资助项目 | DFG[FR2833/63-1] ; National Natural Science Foundation of China[61804154] ; Supercomputer Center of Northern Germany (HLRN)[hbc00027] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000528586500001 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | DFG ; National Natural Science Foundation of China ; Supercomputer Center of Northern Germany (HLRN) |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/103351]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Deak, Peter |
| 作者单位 | 1.Max Planck Comp & Data Facil, Giessenbachstr 2, D-85748 Garching, Germany 2.Computat Sci & Res CSAR Inst Shenzhen, 10 East Xibeiwang Rd, Beijing 100193, Peoples R China 3.Univ Bremen, Bremen Ctr Computat Mat Sci, PoB 330440, D-28334 Bremen, Germany 4.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 5.Computat Sci Res Ctr CSRC Beijing, 10 East Xibeiwang Rd, Beijing 100193, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deak, Peter,Han Miaomiao,Lorke, Michael,et al. Intrinsic defects of GaSe[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2020,32. |
| APA | Deak, Peter,Han Miaomiao,Lorke, Michael,Tabriz, Meisam Farzalipour,&Frauenheim, Thomas.(2020).Intrinsic defects of GaSe.JOURNAL OF PHYSICS-CONDENSED MATTER,32. |
| MLA | Deak, Peter,et al."Intrinsic defects of GaSe".JOURNAL OF PHYSICS-CONDENSED MATTER 32(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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