| The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study | |
Wang JD(王俊刁); Shi RH(史荣豪) ; Xiao P(肖攀)
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| Corresponding Author | Xiao, Pan([email protected]) |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
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| 2023-01-25 | |
| Volume | 217Pages:7 |
| ISSN | 0927-0256 |
| Abstract | 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. |
| Keyword | CdTe quantum dots First-principles calculations Strain-dependent energy gap Loading modes |
| DOI | 10.1016/j.commatsci.2022.111915 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000906504000005 |
| WOS Keyword | PRESSURE ; PHOTOLUMINESCENCE ; NANOCRYSTALS ; PROBES ; SENSORS ; SIZE |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| Funding Project | 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] |
| Funding Organization | National Natural Science Foundation of China (NSFC) ; NSFC Basic Science Center Program for Multiscale Problems in Nonlinear Mechanics |
| Classification | Q3 |
| Ranking | 1 |
| Contributor | Xiao, Pan |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/91471 |
| Collection | 非线性力学国家重点实验室 |
| Recommended Citation GB/T 7714 | Wang JD,Shi RH,Xiao P. 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.Rp_Au:Xiao, Pan |
| APA | 王俊刁,史荣豪,&肖攀.(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 | 王俊刁,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. |
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| Jp2023Fa065.pdf（4283KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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