Abstract
Accurate simulation of semiconductor nanowires (NWs) under strain is challenging, especially for bent NWs. Here, we propose a simple yet efficient unit-cell model to simulate strain-mediated bandgap modulation in both straight and bent NWs. This is with consideration that uniaxlly bent NWs experience continuous compressive and tensile strains through their cross-sections. A systematic investigation of a series of III-V and II-VI semiconductors NWs in both wurtzite and zinc blende polytypes is performed using hybrid density functional theory methods. The results reveal three common trend in bandgap evolution upon application of strain. Existing experimental measurements corroborate with our predictions concerning bandgap evolution as well as direct-indirect bandgap transitions upon strain. By examining the variation of previous theoretical studies, our result further highlights the significance of geometrical relaxtion in NW simulation. This simplified model is expected to be applicable to investigations of the electronic, optoelectronic, and sensorial properties of all semiconductor NWs.
| Original language | English |
|---|---|
| Pages (from-to) | 5407-5414 |
| Number of pages | 8 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 23 |
| Issue number | 9 |
| DOIs | |
| State | Published - Mar 7 2021 |
| Externally published | Yes |
Funding
This research was funded through the Australian Research Council - Discovery Program (DP150100018). The authors are grateful to Prof. Jiandong Ye of Nanjing University and Mr. Han Mai of the University of Sydney for helpful discussions. The authors acknowledge the facilities, scientific and technical assistance of the Microscopy Australia node at the University of Sydney (Sydney Microscopy and Microanalysis). This research could not have been undertaken without the computational resources provided by the Australian National Computational Infrastructure (NCI), and the Sydney Informatics Hub, a Core Research Facility of the University of Sydney.