Microscopic Origins of Electron and Hole Stability in ZnO

TL;DR

This paper introduces a new method to evaluate doping limits in semiconductors, revealing that p-type ZnO is thermodynamically unstable through first-principles calculations.

Contribution

It presents a novel direct approach for assessing doping stability, specifically applied to ZnO to determine its p-type doping limitations.

Findings

P-type ZnO is thermodynamically unstable.

The method provides a reliable way to evaluate doping limits.

First-principles calculations support the instability conclusion.

Abstract

A novel and direct method is proposed to assess the doping limits of semiconducting materials. Applied to the case of ZnO, our first-principles calculations demonstrate that p-type ZnO is thermodynamically unstable.