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

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.

arXiv comment8 pages, 8 figures, 1 supplementary material

References in corpus (4)

• The role of screening in the density functional applied on transition metal defects in semiconductors
• Comprehensive ab initio study of doping in bulk ZnO with group-V elements
• First-principles study of point defects in LiGaO2
• Quasiparticle self-consistent $GW$ band structures and high-pressure phase transitions of LiGaO${}_2$ and NaGaO$_2

Cited by in corpus (2)

• Improved quasiparticle self-consistent electronic band structure and excitons in $\beta$-LiGaO${}_2$
• Computational study of defect complexes in $\beta$-LiGaO${}_2$ and their relation to the donor-acceptor-pair recombination