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

Abstract

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.

Investigating Stable Low-Energy Gallium Oxide (Ga2O3) Polytypes: Insights into Electronic and Optical Properties from First Principles

“…The process of choosing input structures of Ga 2 O 3 from the ICSD database for the A 2 X 3 composition demands considerable effort and involves substantial computational resources, as outlined in our prior study. 20 Through the utilization of energy–volume curve fitting, the process of identifying polytypes with low energy becomes viable. We selected only the nine Ga 2 O 3 polytypes with lower energy levels out of the available options.…”

Investigations of In2O3 Added SiC Semiconductive Thin Films and Manufacture of a Heterojunction Diode

“…This could be attributed to low-temperature deposition without subsequent crystallization annealing. At room temperature, the In-doped SiC thin films only display the (101) In 2 O 3 phase, primarily because the (101) crystal plane of In 2 O 3 possesses lower surface energy [21]. Consequently, at room temperature, the (101) crystal plane of In 2 O 3 is more stable and thus more likely to form.…”