Strain-mediated bandgap engineering of straight and bent semiconductor nanowires

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 experienc...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-03, Vol.23 (9), p.547-5414
Main Authors: Lim, Bryan, Cui, Xiang Yuan, Ringer, Simon P
Format: Article
Language:English
Subjects:
Compressive properties
Density functional theory
Energy gap
Evolution
Nanowires
Optoelectronic devices
Polytypes
Simulation
Unit cell
Wurtzite
Zincblende
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. A simple unit-cell model capable of describing the bandgap evolution of III-V and II-VI semiconductor nanowires under strain is proposed. Three key responses upon strain are found and investigated in both wurtzite and zinc-blende polytypes.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp00457c