期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 9, 页码 5407-5414出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp00457c
关键词
-
资金
- Australian Research Council [DP150100018]
This study presents a simple and efficient model for simulating strain-mediated bandgap modulation in straight and bent semiconductor nanowires. A systematic investigation of various semiconductor nanowires using hybrid density functional theory methods reveals common trends in bandgap evolution. The significance of geometrical relaxation in nanowire simulation is further emphasized through comparison with previous theoretical studies.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据