Evaluation of In Doped GaAs Alloys to Optimize Electronic, Thermoelectric and Mechanical Properties

Abstract

The electronic, mechanical and transport properties of the In substitution in GaAs are investigated by the TB-mBJ potential, BoltzTraP code and Charpin tensor matrix analysis using Wien2k code. The formation energies of the alloys Ga1−xInxAs (x = 0.0, 0.25, 0.50, 0.75 and 1.0) confirm that they are thermodynamically favorable. The directional symmetry changes when increasing the In concentration and reduces the bandgap from 1.55 eV (GaAs) to 0.57 eV (InAs), as well as reducing the electrical conductivity and increasing the Seebeck coefficient. The thermoelectric performance is depicted by the power factor without including lattice vibration. The elastic properties’ analysis shows mechanical stability, and elastic moduli decrease with an increasing In in GaAs, which converts the brittle nature to ductile. The Debye temperature, hardness and thermal conductivity decrease, thus, increasing their importance for device fabrications.

Pressure Effects on the Structural, Elastic Properties and Mechanical Parameters of Al-Doped GaAs

“…Gallium arsenide (GaAs) is an important material for the fabrication of light-emitting diodes and high-pressure semiconductor lasers [2,3]. Under normal conditions, the gallium arsenide (GaAs) crystallizes in the zinc-blende (ZB) structure with space group (Fm3m) [4,5]. Many articles have studied the structural and elastic properties of (GaAs) at ambient pressure [6,7].…”