Non-linear alloying and strain effects on trivial-topological and semimetal-semiconductor transitions in Bi$_{1-x}$Sb$_x$

TL;DR

This study uses advanced first-principles methods to analyze how non-linear alloying and strain influence electronic phase transitions in Bi$_{1-x}$Sb$_x$, revealing significant deviations from linear models and the importance of strain effects.

Contribution

It introduces a comprehensive first-principles approach to understand non-linear alloying and strain effects on electronic transitions in Bi$_{1-x}$Sb$_x$ alloys, emphasizing the importance of bowing parameters.

Findings

Energy levels deviate from linear behavior with alloy composition.

Strain significantly affects the electronic structure and transition points.

Critical compositions are sensitive to the sign and type of strain.

Abstract

Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys from first principles. We calculate the important energy levels near the Fermi energy versus the Sb concentration $x$ where the trivial-topological (TT) and semimetal-semiconductor (SMSC) transitions occur. We demonstrate that the energy variation of the relevant states deviates significantly from linear behavior and that the bowings are important to correctly describe the critical compositions. The influence of strain on the energy levels is briefly discussed. It is concluded that the type or sign of strain applied on antimony atoms during the growth of the alloy should be heavily dependent on its composition.