Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides
文献类型：期刊论文
| 作者 | X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang |
| 刊名 | Infomat
 |
| 出版日期 | 2020 |
| 卷号 | 3期号:2页码:201-211 |
| DOI | 10.1002/inf2.12155 |
| 英文摘要 | The indirect-to-direct band-gap transition in transition metal dichalcogenides (TMDCs) from bulk to monolayer, accompanying with other unique properties of two-dimensional materials, has endowed them great potential in optoelectronic devices. The easy transferability and feasible epitaxial growth pave a promising way to further tune the optical properties by constructing van der Waals heterostructures. Here, we performed a systematic high-throughput first-principles study of electronic structure and optical properties of the layer-by-layer stacking TMDCs heterostructing superlattices, with the configuration space of [(MX2)(n)-(M ' X '(2))(10-n)] (M/M ' = Cr, Mo, W; X/X ' = S, Se, Te;n= 0-10). Our calculations involving long-range dispersive interaction show that the indirect-to-direct band-gap transition or even semiconductor-to-metal transition can be realized by changing component compositions of superlattices. Further analysis indicates that the indirect-to-direct band-gap transition can be ascribed to the in-plane strain induced by lattice mismatch. The semiconductor-to-metal transition may be attributed to the band offset among different components that is modified by the in-plane strain. The superlattices with direct band-gap show quite weak band-gap optical transition because of the spacial separation of the electronic states involved. In general, the layers stacking-order of superlattices results in a small up to 0.2eV band gap fluctuation because of the built-in potential. Our results provide useful guidance for engineering band structure and optical properties in TMDCs heterostructing superlattices. |
| URL标识 | 查看原文 |
| 语种 | 英语 |
| 源URL | [http://ir.ciomp.ac.cn/handle/181722/64329]  |
| 专题 | 中国科学院长春光学精密机械与物理研究所 |
| 推荐引用方式 GB/T 7714 | X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang. Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides[J]. Infomat,2020,3(2):201-211. |
| APA | X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang.(2020).Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides.Infomat,3(2),201-211. |
| MLA | X. G. Zhao, Z. M. Shi, X. J. Wang, H. S. Zou, Y. H. Fu and L. J. Zhang."Band structure engineering through van der Waals heterostructing superlattices oftwo-dimensionaltransition metal dichalcogenides".Infomat 3.2(2020):201-211. |
入库方式： OAI收割
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。