Structural, Electronic Properties, and Relative Stability Studies of Low-Energy Indium Oxide Polytypes Using First-Principles Calculations.

Materials made of indium oxide (In 2 O 3 ) are now being used as a potential component of the next generation of computers and communication devices. Density functional theory is used to analyze the physical, electrical, and thermodynamical features of 12 low-energy bulk In 2 O 3 polytypes. The cubic structure In 2 O 3 is majorly used for many of the In 2 O 3 -based transparent conducting oxides. The objective of this study is to explore other new stable In 2 O 3 polytypes that may exist. The structural properties and stability studies are performed using the Vienna ab initio simulation package code. All the In 2 O 3 polytypes have semiconductive properties, according to electronic band structure investigations. The full elastic tensors and elastic moduli of all polytypes at 0 K are computed. Poisson's and Pugh's ratio confirms that all stable polytypes are ductile. The phonon and thermal properties including heat capacity are obtained for mechanically stable polytypes. For the first time, we report the Raman and infrared active modes of stable polytypes.