N$_2$, NO and O$_2$ molecules in LiGaO$_2$ in both Ga and Li sites and their relation to the vacancies

TL;DR

This study uses first-principles calculations to investigate N$_2$, NO, and O$_2$ molecules in LiGaO$_2$ as potential p-type dopants, analyzing their placement, transition levels, and relation to vacancies, revealing deep acceptor levels.

Contribution

It provides a detailed analysis of molecular doping in LiGaO$_2$, highlighting the deep acceptor levels and their relation to vacancies, which was not previously characterized.

Findings

Molecular dopants have deep acceptor levels.

Optimal placement and orientation of molecules are identified.

Transition levels are closely related to vacancy states.

Abstract

Doping of the ultrawide band gap semicodnctor LiGaO$_2$ ($E_g=5.6$ eV) with N$_2$, NO and O$_2$ molecules placed in either Ga or Li-vacancies is studied using first-principles calculations. These molecular dopants are considered as potential acceptors for $p$-type doping. Their optimal placement and orientation relative to the lattice is studied as well as their transition levels and energy of formation. Unfortunately, they are found to have deep acceptor level transition states. We discuss the relation of the transition levels to the one-electron levels, their spin state and defect wave functions. They are found to be closely related to those of the corresponding vacancies.