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

A. A. Leitão·R. B. Capaz
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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 $μ$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.

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A. A. Leitão, R. B. Capaz. 2004-09-30. Group V Mixing Effects in the Structural and Optical Properties of (ZnSi)1/2(P)1/4(As)1/4. https://doi.org/10.1103/physrevb.70.085207

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