Devamanoharan Arthi, Veerapandy Vasu, Vajeeston Ponniah
Department of Computational Physics, School of Physics, Madurai Kamaraj University, Madurai 625021, India.
Department of Chemistry, Center for Materials Science and Nanotechnology, University of Oslo, Oslo 0371, Norway.
ACS Omega. 2023 Mar 30;8(14):12928-12943. doi: 10.1021/acsomega.3c00105. eCollection 2023 Apr 11.
Materials made of indium oxide (InO) 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 InO polytypes. The cubic structure InO is majorly used for many of the InO-based transparent conducting oxides. The objective of this study is to explore other new stable InO polytypes that may exist. The structural properties and stability studies are performed using the Vienna ab initio simulation package code. All the InO 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.
氧化铟（InO）制成的材料正被用作下一代计算机和通信设备的潜在组件。密度泛函理论用于分析12种低能量体相InO多晶型物的物理、电学和热力学特性。立方结构的InO主要用于许多基于InO的透明导电氧化物。本研究的目的是探索可能存在的其他新型稳定InO多晶型物。使用维也纳从头算模拟包代码进行结构特性和稳定性研究。根据电子能带结构研究，所有InO多晶型物都具有半导电特性。计算了所有多晶型物在0 K时的完整弹性张量和弹性模量。泊松比和普氏比证实所有稳定的多晶型物都是延性的。获得了机械稳定多晶型物的声子和热性质，包括热容量。我们首次报道了稳定多晶型物的拉曼和红外活性模式。
