Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional

TL;DR

This paper demonstrates that the HISS hybrid functional provides more accurate lattice parameters and band gaps for semiconductors than previous methods, with improved efficiency and applicability.

Contribution

The study introduces the HISS hybrid functional as a superior and more efficient alternative for modeling semiconductor properties compared to existing functionals.

Findings

HISS outperforms HSE in predicting lattice parameters.

HISS yields more accurate band gaps for semiconductors.

HISS is computationally more efficient than HSE.

Abstract

We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with narrow or visible spectrum band gaps, as well as some wider gap or more ionic systems used commercially. The lattice parameters are superior to those predicted by the screened hybrid functional of Heyd, Scuseria and Ernzerhof (HSE), and provide a significant improvement over geometries predicted by semilocal functionals. HISS also yields band gaps superior to those produced by functionals developed specifically for the solid state. Timings indicate that HISS is more computationally efficient than HSE, implying that the high quality lattice constants coupled with improved optical band gap predictions render HISS a useful adjunct to HSE in the modeling of geometry-sensitive semiconductors.