Effects of dangling bonds and diameter on the electronic and optical properties of InAs nanowires

Abstract

In this article we explore the effects of dangling bonds and diameter on the electronic properties of the wurtzite InAs nanowires (NWs) using the density functional theory.

Optical properties of ideal γ-Al2O3 and with oxygen point defects: an ab initio study

“…41 The bandgap calculations were improved by the TB-mBJ method. 42,43 The bandgap was further improved by performing non-regular TB-mBJ calculations using the optimized c-factor (c opt ). The c opt was found to be 1.8 for the ideal g-Al 2 O 3 .…”

Ab initio study of strained wurtzite InAs nanowires: engineering an indirect–direct band gap transition through size and uniaxial strain

“…Using this graph we nd that the transition from indirect to direct band gap in WZ-InAs NW takes place at $2.0 nm which is in good agreement with ref. 13 where it is reported between 13.05 and 17.20 A. However, those results are reported with hexagonal and trigonal structures while in present calculation, we have considered NWs with only hexagonal cross-section.…”

“…The electrons in nanowires move freely along their axis and are conned within the NW diameter (D). 13 Thus the electronic structure of a NW depends on its diameter as the energy quantization is expected to occur perpendicular to the wire axis.…”

“…It is an established fact that the external parameters such as pressure, temperature, electric eld and strain play important role in tuning the electronic, structural and optical properties of a system. 13,14,[22][23][24][25][26][27][28][29] The strain increases the mobility in silicon. 30 The strain in systems can be introduced by lattice mismatch, doping and mechanical application.…”

“…Recently, the effects of dangling bonds and diameter on the electronic and optical properties of InAs NWs using density functional theory is reported. 13 The strain has been shown to change the nature of band gap in Ge 37 and Si 38 NWs. Lyons et al 39 reported that the strained Si nanowires show a shi in the photoluminescence spectra resulting from the modied band structure.…”