Electronic band structure and ambipolar electrical properties of Cu2O based semiconductor alloys

TL;DR

This paper presents a computational approach to predict the electronic and electrical properties of complex Cu2O-based alloys, enabling the design of novel semiconductors with tunable band gaps and doping characteristics.

Contribution

It extends the dilute defect model to higher alloy concentrations, allowing accurate prediction of properties in complex, aliovalent, and heterostructural alloys.

Findings

Predicts wide tunability of band-gap energies and doping levels.

Supports experimental synthesis of Zn and Se substituted Cu2O.

Identifies promising new oxide semiconductor materials.

Abstract

Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional materials is conceivable when considering more complex alloys by mixing aliovalent and heterostructural constituents. The real challenge lies in the quantitative property prediction for such complex alloys to guide their experimental exploration. We developed an approach to predict compositional dependence of both band-structure and electrical properties from ab-initio calculations by extending conventional dilute defect model to higher (alloy) concentrations. Considering alloying of aliovalent (Mg, Zn, Cd) cations and isovalent anions (S, Se) into Cu2O, we predict tunability of band-gap energies and doping levels over a wide range, including the type conversion from p- to n-type. Initial synthesis and characterization of Zn and Se substituted Cu2O support the defect model, suggesting these alloys as promising novel oxide semiconductor materials.