First principle investigation of some physical properties and applications of lead-free vacancy ordered double perovskite In2PdCl6 (IPC)

Abstract

Density functional theory is applied to investigate structural, mechanical, electronic, thermoelectric, thermodynamic and optical properties of the inorganic vacancy ordered double perovskite In₂PdCl₆ (IPC). It shows stability in rock-salt structure. It is thermodynamically, dynamically and mechanically stable, elastically anisotropic and ductile with dominant metallic bonding and high melting temperature. It is a semiconductor with direct band-gap of 1.25 eV, which makes it a potential photovoltaic material. It is also a potential thermoelectric material in the temperature regime 600–800 K. Response of different thermodynamic parameters of the IPC to temperature and pressure variation has also been studied. The IPC shows high optical absorption in the almost entire UV region to the violet of the visible spectrum, which is supported by the calculated optical gap of 2.77 eV. Therefore, the IPC may be a potential candidate for optoelectronic and photovoltaic applications in the entire UV to the violet of the visible spectrum.