Structures and finite-temperature abundances of defects in In₂O₃-II from first-principles calculations

2016/09/15 by Jamie Wynn, Wynn, Jamie M., R. J. Needs +3
Decision Sciences · #FOS: Physical sciences #Forecasting Techniques and Applications #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.1609.04760

openalex publication_date 2016/09/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We have studied intrinsic defect complexes in In₂O₃ 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_O and 2In,3V_O 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 In₂O₃.

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