Transparent conducting materials discovery using high-throughput computing

Abstract

Transparent conducting materials (TCMs) are required in many applications from solar cells to transparent electronics. Developing high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type materials. Recently, high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials discovery. In this review, we discuss how this approach has been applied for identifying TCMs. We provide a brief overview of the different materials properties of importance for TCMs (e.g., dopability, effective mass, and transparency) and present the ab initio techniques available to assess them. We focus on the accuracy of the methodologies as well as their suitability for high-throughput computing. Finally, we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings.

Lattice dynamics of Pnma Sn(S1–xSex) solid solutions: energetics, phonon spectra and thermal transport

“…We recently carried out a study of four Sn n (S 1-x Se x ) m alloys [26], including the Pnma and rocksalt monosulphides, by performing first-principles calculations on the full sets of symmetry-inequivalent structures formed by substituting chalcogen atoms in small supercells of the parent structures [28]. In this study we also confirmed the stability of the mixed Pnma Sn(S 1-x Se x ) alloys and further predicted the effect of alloying on the structural, electrical and optical properties [26].While many large-scale modelling studies make use of (semi-)local DFT methods to evaluate and compare energetics and electrical properties [29][30][31][32], modelling lattice dynamics and in particular thermal transport can be much more resource intensive, and there are thus comparatively fewer examples of screening studies focussing on these properties [33]. As a result, despite the widespread use of alloying to tune the performance of thermoelectric materials, there has been little theoretical investigation into how composition affects the dynamics and related properties.…”

“…While many large-scale modelling studies make use of (semi-)local DFT methods to evaluate and compare energetics and electrical properties [29][30][31][32], modelling lattice dynamics and in particular thermal transport can be much more resource intensive, and there are thus comparatively fewer examples of screening studies focussing on these properties [33]. As a result, despite the widespread use of alloying to tune the performance of thermoelectric materials, there has been little theoretical investigation into how composition affects the dynamics and related properties.…”

Bridging the p-type transparent conductive materials gap: synthesis approaches for disperse valence band materials

“…13 Moreover, even with 220 S cm −1 , the performance still falls short of standard n-type TCMs that routinely display conductivity >300 S cm −1 . 3,14 With the advent of high-throughput computational screening and design approaches, numerous research articles proposing material compositions and structures with p-type conductivity and wide band gaps have been published. These predictions are based on coupling dispersion (delocalization) of the valence band (VB) with favorable defect formation chemistry in order to select materials with inherently high hole mobility and enhanced p-type dopability.…”

“…In this review, we present an overview of the experimental techniques and synthesis approaches reported on DVMs with the aim to bridge the gap between computational and experimental works on p-TCMs. The authors note that while oxide materials with promising p-type conductivity and transparency properties have received attention in the recent computational literature, 14,19 we focus herein on materials beyond oxides, as oxides are considered well-known chemistries with several synthesis approaches already at advanced stages of development.…”

Investigation of self-consistent site-dependent DFT + U effect on electronic band structure and optical properties of SiFe2O4 spinel

“…From that time many researchers delve into the field of TCO so that new types of TCOs with broad range applications can be prepared. Some of the widely known used TCOs include In 2 [1,[3][4][5].…”