Comparative study of the physical properties for the A$_2$TiX$_6$ (A= Cs or NH$_4$ and X= Cl or Br) vacancy-ordered double perovskites (2302.12494v1)

Abstract: The vacancy-ordered double perovskites (VODP) are emerging materials for the renewable energy because of their extraordinary stability. In the present work, we have addressed the structural, electronic and optical properties of the A$_2$TiX$_6$ (A= Cs or NH$_4$ and X= Cl or Br) organic/inorganic halide VODPs based on first-principles calculations. Our results demonstrate that these compounds have several interesting properties, including high stability, suitable band gap and excellent optical absorption. The band structure calculations for the Cs$_2$TiBr$_6$ and (NH$_4$)$_2$TiBr$_6$ perovskites reveal direct band gaps about 1.77 and 1.59 eV respectively, which is predicted these materials be ideal for application in the solar cells. The investigated materials possess high absorption coefficients in the order of 105cm$^{-1}$ in the visible light region. Our research can provide a way to identify stable, bio-friendly and high-efficiency light absorber material for use in optoelectronic and photovoltaic devices.