Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations
文献类型：期刊论文
| 作者 | Guan, Yue3,4; Li, Xiaodan2; Hu, Qingmiao1; Zhao, Dandan4; Zhang, Lin3,4 |
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2022-10-15 |
| 卷号 | 599页码:11 |
| ISSN号 | 0169-4332 |
| 关键词 | First principle calculations 2D materials Heterojunction Electronic structure Electric field Photovoltaic applications |
| DOI | 10.1016/j.apsusc.2022.153865 |
| 通讯作者 | Zhang, Lin(zhanglin@imp.neu.edu.cn) |
| 英文摘要 | In this paper, based on first principle calculations, we systematically investigate thermal, mechanical, electronic and optical properties of hetemstructures composed of boron arsenide (BAs) and WX2 (X = S, Se). The binding energy (289.7 meV and 484.6 meV for BAs/WS2 and BAs/WSe2, respectively), phonon spectra, molecular dynamics and elastic deformation resistance indicate that the heterostructures are structurally, dynamically, and mechanically stable. The investigated van der Waals (vdWs) heterostructures (BAs/WS2 and BAs/WSe2) are all direct bandgap (0.6 eV and 0.7 eV, respectively) semiconductors, where the BAs/WS2 vdWs heterostructure possesses a type-II band alignment, which promotes the separation of photogenerated carriers and prolong their lifetime significantly. The BAs/WSe2 vdWs heterostructure exhibits a type-I band alignment, which in turn facilitates the rapid recombination of photogenerated carriers. Both BAs/WS2 and BAs/WSe2 heterostructures possess high carrier mobility (10(2) similar to 10(3) cm(2)/Vs) and optical absorptivity (-10(5) cm(-1)) in a wide range from ultraviolet to visible light region, making them highly efficient for solar energy. The band structures and carrier mobilities of BAs/WX2 hetemstructures are significantly affected by the spin-orbit coupling (SOC) effect. In addition, the external electric field can tailor the band structures including the transition between the direct and the indirect band gaps and the evolution between the type-I and type-II band alignments. The theoretical predictions suggest that BAs/WX2 heterostructures are promising candidates for future nanoelectmnics and optoelectronic devices, providing some valuable information for future experimental research. |
| 资助项目 | National Natural Science Foundation of China[51671051] |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000832728900001 |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/174587]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhang, Lin |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Univ Shanghai Sci & Technol, Coll Sci, Shanghai 200093, Peoples R China 3.Northeastern Univ, Sch Mat Sci & Engn, Dept Mat Phys & Chem, Shenyang 110167, Peoples R China 4.Northeastern Univ, Minist Educ, Key Lab Anisotropy & Texture Mat, Shenyang 110819, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guan, Yue,Li, Xiaodan,Hu, Qingmiao,et al. Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations[J]. APPLIED SURFACE SCIENCE,2022,599:11. |
| APA | Guan, Yue,Li, Xiaodan,Hu, Qingmiao,Zhao, Dandan,&Zhang, Lin.(2022).Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations.APPLIED SURFACE SCIENCE,599,11. |
| MLA | Guan, Yue,et al."Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations".APPLIED SURFACE SCIENCE 599(2022):11. |
入库方式： OAI收割
来源：金属研究所
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