Extension of the LDA-1/2 method to the material class of bismuth containing III-V semiconductors

TL;DR

This paper extends the LDA-1/2 method within density functional theory to study the electronic structure of bismuth-containing III-V semiconductors, demonstrating its efficiency and applicability for optoelectronic property calculations.

Contribution

The paper introduces an extension of the LDA-1/2 method tailored for bismuth-containing III-V semiconductors, enabling efficient electronic structure calculations for dilute bismides.

Findings

LDA-1/2 method is effective for Ga(SbBi) with low Bi concentration

The method requires low computational memory

Bandstructure and wavefunctions are suitable for optical property analysis

Abstract

The LDA-1/2 method is employed in density functional theory calculations for the electronic structure of III-V dilute bismide systems. For the representative example of Ga(SbBi) with Bi concentrations below $10 \%$, it is shown that this method works very efficiently, especially due to its reasonably low demand on computer memory. The resulting bandstructure and wavefunctions are used to compute the interaction matrix elements that serve as input to microscopic calculations of the optical properties and intrinsic losses relevant for optoelectronic applications of dilute bismides.