Composition dependent band offsets of ZnO and its ternary alloys

TL;DR

This paper uses advanced computational methods to accurately predict the band gaps and band offsets of ZnO and its ternary alloys, aiding the design of electronic and optoelectronic devices.

Contribution

It introduces a combined LMTO-MBJ-CPA approach for precise calculation of band parameters and offsets in ZnO alloys, validated against experimental data.

Findings

Band gap formulas for ZnO alloys are provided.

The method accurately predicts band offsets.

Results align well with experimental data.

Abstract

We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and optoelectronics. Our calculation is based on density functional theory within the linear muffin-tin orbital (LMTO) approach where the modified Becke-Johnson (MBJ) semi-local exchange is used to accurately produce the band gaps, and the coherent potential approximation (CPA) is applied to deal with configurational average for the ternary alloys. The combined LMTO-MBJ-CPA approach allows one to simultaneously determine both the conduction band and valence band offsets of the heterojunctions. The calculated band gap data of the ZnO alloys scale as $E_g=3.35+2.33x$ and $E_g=3.36-2.33x+1.77x^2$ for Zn$_{1-x}$Mg$_x$O and Zn$_{1-x}$Cd$_x$O, respectively, where $x$ being the impurity concentration. These scaling as well as the composition dependent band offsets are quantitatively compared to the available experimental data. The capability of predicting the band parameters and band alignments of ZnO and its ternary alloys with the LMTO-CPA-MBJ approach indicate the promising application of this method in the design of emerging electronics and optoelectronics.