Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles

TL;DR

This paper uses high-throughput computational methods to identify promising p-type transparent conducting oxides with low hole effective masses and wide band gaps, advancing materials for transparent electronics.

Contribution

It introduces a large-scale computational screening approach that discovers new p-type TCOs with significantly improved hole mobility and provides design principles beyond Cu-based chemistries.

Findings

Identified compounds with low hole effective masses up to ten times lower than existing materials.

Discovered materials with wide band gaps suitable for transparent electronics.

Provided chemical insights for future p-type TCO development.

Abstract

The development of high performance transparent conducting oxides (TCOs) is critical to many technologies from transparent electronics to solar cells. While n-type TCOs are present in many devices, current p-type TCOs are not largely commercialized as they exhibit much lower carrier mobilities, due to the large hole effective masses of most oxides. Here, we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state of the art p-type TCOs) as well as wide band gaps. In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type TCOs.