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

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