Electronic defects in the halide antiperovskite semiconductor Hg3Se2I2

Abstract

Halide perovskites have emerged as a potential photoconducting material for photovoltaics and hard radiation detection. We investigate the nature of charge transport in the semi-insulating chalcohalide ${\mathrm{Hg}}_{3}{\mathrm{Se}}_{2}{\mathrm{I}}_{2}$ compound using the temperature dependence of dark current, thermally stimulated current (TSC) spectroscopy, and photoconductivity measurements as well as first-principles density functional theory (DFT) calculations. Dark conductivity measurements and TSC spectroscopy indicate the presence of multiple shallow and deep level traps that have relatively low concentrations of the order of ${10}^{13}\ensuremath{-}{10}^{15}\phantom{\rule{0.16em}{0ex}}\mathrm{c}{\mathrm{m}}^{\ensuremath{-}3}$ and capture cross sections of $\ensuremath{\sim}{10}^{\ensuremath{-}16}\phantom{\rule{0.16em}{0ex}}\mathrm{c}{\mathrm{m}}^{2}$. A distinct persistent photoconductivity is observed at both low temperatures ($l170\phantom{\rule{0.16em}{0ex}}\mathrm{K}$) and high temperatures ($g230$ K), with major implications for room-temperature compound semiconductor radiation detection. From preliminary DFT calculations, the origin of the traps is attributed to intrinsic vacancy defects (${V}_{\mathrm{Hg}}, {V}_{\mathrm{Se}}$, and ${V}_{\mathrm{I}}$) and interstitials (${\mathrm{Se}}_{\mathrm{int}}$) or other extrinsic impurities. The results point the way for future improvements in crystal quality and detector performance.