Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional

TL;DR

This study demonstrates that the ACBN0 functional provides more accurate predictions of the electronic, vibrational, and structural properties of Zn- and Cd-based wide band-gap semiconductors, closely matching experimental data at lower computational cost.

Contribution

The paper validates the ACBN0 functional as an efficient and accurate method for predicting properties of wide band-gap semiconductors, outperforming PBE and matching hybrid functional accuracy.

Findings

ACBN0 improves electronic and vibrational property predictions.

ACBN0 closely reproduces experimental structural parameters.

ACBN0 achieves similar accuracy to hybrid functionals at lower cost.

Abstract

We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully $ab$ $initio$ pseudo-hybrid Hubbard density functional ACBN0. We find that both the electronic and vibrational properties of these wide-band gap semiconductors are systematically improved over the PBE values and reproduce closely the experimental measurements. Similar accuracy is found for the structural parameters, especially the bulk modulus. ACBN0 results compare well with hybrid functional calculations at a fraction of the computational cost.