Computational Investigation of Electronic and Optical Properties of Si, Ge and Si1-xGex Alloys Using the FP-LMTO Method Augmented by a Plane-Wave Basis

Abstract

An investigation into the structural, electronic and optical properties of Si, Ge, and Si 1-x Ge x for different compositions was conducted using first-principles calculations based on density functional theory (DFT). The total energies were calculated within the full-potential linear muffin-tin orbital (FP-LMTO) method augmented by a plane-wave basis (PLW), implemented in Lmtar code. The effects of the approximations to the exchange-correlation energy were treated by the local density approximation (LDA). From our simulation results, it is found that the theoretical ground-state parameters, the band structure, the density of states (DOS), the chemical bonding and the optical properties agree well with the experiment and other theoretical calculations. The accuracies found from the present calculations allow us to describe the properties of the electronic as well as the optoelectronic devices based on the Si 1-x Ge x alloy.

Theoretical Investigation of Electronic and Optical Properties of Si/SiGe Quantum Cascade Structures

“…In our previous publication [22], we were interested to the investigation of the structural, electronic and optical properties of Si, Ge, and Si 1-x Ge x for different compositions using the full-potential linear muffin-tin orbital (FP-LMTO) method augmented by a plane-wave basis (PLW), implemented in Lmtar code [23][24][25]. All the obtained results showed that the weakly strained G-rich SiGe layers possess very promising properties for both electronic and optical applications.…”

Improved ab-initio calculation method for GexSi-x alloys

“…Since GexSi1-x is an excellent TE material, this literature review begins with the study of TE materials. Literatures [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][56][57][58][59][60][61][62][63][64][65][66][67] are selected to help study the fundament and the When comparing the experimental data 10 and calculation data [11][12][13] , tt can be observed that conventional GGA-PBE and LDA methods often incur errors when calculating the band gap of GexSi1-x. Therefore, another ab-initio band gap calculation method for GexSi1-x is needed.…”

“…Experimental research across the properties of GexSi1-x series alloy system including band gap has been published in the past 10 , and several calculation works have also been performed [11][12][13] . Most of these calculations are based upon exchange-correlation energy functional approximations, and some of these are the local-density approximation (LDA) 14 and the Generalized Gradient Approximation (GGA) 15 with the Perdew-Burke-Ernzerhof (PBE) form 16 .…”