Group V Mixing Effects in the Structural and Optical Properties of (ZnSi)1/2(P)1/4(As)1/4

TL;DR

This study uses ab initio calculations to investigate how mixing group V elements affects the structural and optical properties of a specific semiconductor compound, revealing stable alloy formation and enhanced optical transition strength.

Contribution

It provides the first detailed theoretical analysis of group V mixing effects on (ZnSi)1/2(P)1/4(As)1/4), highlighting potential for improved optoelectronic properties.

Findings

Alloy formation likely at typical growth conditions.

Lattice constant and energy gap remain stable.

Optical oscillator strength increases sixfold due to alloying.

Abstract

We present {\it ab initio} total energy and band structure calculations based on Density Funtional Theory (DFT) within the Local Density Aproximation (LDA) on group-V mixing effects in the optoelectronic material $(ZnSi)_{1/2}P_{1/4}As_{3/4}$. This compound has been recently proposed by theoretical design as an optically active material in the 1.5 $\mu$m (0.8 eV) fiber optics frequency window and with a monolithic integration with the Si (001) surface. Our results indicate that alloy formation in the group V planes would likely occur at typical growth conditions. In addition, desired features such as in-plane lattice constant and energy gap are virtually unchanged and the optical oscillator strength for band-to-band transitions is increased by a factor of 6 due to alloying.