Native point defects in antiperovskite Ba3SbN: a promising semiconductor for photovoltaics.

Abstract

We present a theoretical investigation on intrinsic defects of hexagonal antiperovskite Ba3SbN, a promising lead-free semiconductor for photovoltaics. Our hybrid functional calculations reveal that Ba, Sb and N vacancies, and N interstitials become major point defects in Ba3SbN. Conversely, other interstitials and antisites have large formation energies and their concentrations are controllable. Herein, defect levels and configuration coordinate diagrams for the major defects are analyzed, thereby revealing that defect-assisted carrier recombination is ineffective. Thus, Ba3SbN can be a defect-tolerant semiconductor that retains excellent optoelectronic properties despite the presence of point defects. By elucidating the stability of the intrinsic defects of Ba3SbN and their impacts on the carrier capture process, this work will pave the way for the development of a new class of high-performance solar cells based on antiperovskite semiconductors.