The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study
文献类型：期刊论文
| 作者 | Wang, Jundiao2,3 ; Shi, Ronghao1; Xiao, Pan3; Xiao P(肖攀); Shi RH(史荣豪)
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2023-01-25 |
| 卷号 | 217页码:7 |
| ISSN号 | 0927-0256 |
| 关键词 | CdTe quantum dots First-principles calculations Strain-dependent energy gap Loading modes |
| DOI | 10.1016/j.commatsci.2022.111915 |
| 通讯作者 | Xiao, Pan(xiaopan@lnm.imech.ac.cn) |
| 英文摘要 | The strain-dependent photoluminescence (PL) properties of quantum dots (QDs) make them potential stress/ strain sensing materials (SSM), especially for high-level stress states with nanometer and nanosecond resolution. However, the PL intensity and wavelength of QDs in experiments show nonlinear and non-monotonic depen-dence on applied strain/stress under some loading conditions, and the underlying mechanism needs microscopic investigations. In the work, first-principles calculations are performed on CdTe QDs of different sizes under three loading modes: hydrostatic compression (HC), shock compression (SC) and uniaxial compression (UC). Results show that the relationship between energy gap and applied strain is significantly dependent on the size of QD and the loading mode. Under the HC mode, the energy gap changes of CdTe QDs increase linearly with strain and the relationship is size-independent which is suitable for stress sensing. Under the SC mode, the energy gap also increases with strain, but the relationship is size-dependent. Under the UC mode, the relationship is negatively correlated for most cases and also shows significant size-dependence. LUMO/HOMO energies and electron cloud distributions are further investigated to find the key factor that controls the variations of energy gaps with strain under different loading modes. The findings help to understand the experimental phenomena of QDs under different loading modes, and also provide information for developing QDs-based SSMs. |
| WOS关键词 | PRESSURE ; PHOTOLUMINESCENCE ; NANOCRYSTALS ; PROBES ; SENSORS ; SIZE |
| 资助项目 | National Natural Science Foundation of China (NSFC)[11790292] ; National Natural Science Foundation of China (NSFC)[11672298] ; NSFC Basic Science Center Program for Multiscale Problems in Nonlinear Mechanics[11988102] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000906504000005 |
| 资助机构 | National Natural Science Foundation of China (NSFC) ; NSFC Basic Science Center Program for Multiscale Problems in Nonlinear Mechanics |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/91470]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 通讯作者 | Xiao, Pan |
| 作者单位 | 1.Jiangsu Univ Sci & Technol, Sch Mech Engn, Zhenjiang 212003, Jiangsu, Peoples R China 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Jundiao,Shi, Ronghao,Xiao, Pan,et al. The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study[J]. COMPUTATIONAL MATERIALS SCIENCE,2023,217:7. |
| APA | Wang, Jundiao,Shi, Ronghao,Xiao, Pan,肖攀,&史荣豪.(2023).The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study.COMPUTATIONAL MATERIALS SCIENCE,217,7. |
| MLA | Wang, Jundiao,et al."The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study".COMPUTATIONAL MATERIALS SCIENCE 217(2023):7. |
入库方式： OAI收割
来源：力学研究所
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