Structures and finite-temperature abundances of defects in In$_2$O$_3$-II from first-principles calculations
Abstract
We have studied intrinsic defect complexes in InO using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect structures. We combine the static lattice energy and harmonic vibrational energy with the often-neglected configurational entropy to construct the free energy, which is minimised to predict defect abundances at finite temperatures. We predict that some of our new defect structures - in particular our {In,2V} and {2In,3V} defects - can exist in significant abundances at finite temperatures, and their densities of electronic states indicate that they could play an important role in the unexpectedly high density of n-type charge carriers observed in InO.
Keywords
Cite
@article{arxiv.1609.04760,
title = {Structures and finite-temperature abundances of defects in In$_2$O$_3$-II from first-principles calculations},
author = {Jamie M. Wynn and Richard J. Needs and Andrew J. Morris},
journal= {arXiv preprint arXiv:1609.04760},
year = {2016}
}