First principles investigations on structural, electronic, optical, and thermodynamical properties of bulk and surfaces of In2CO

This study reports first-principles investigations of the structural, electronic, thermal, and optical properties of a novel material In2CO in bulk phase and slab models in (001), (100), (101), and (011) orientations to develop a fundamental understanding of its characteristics. The material appeared structurally as well as dynamically stable in the orthorhombic phase. The thermal properties demonstrated that the material's heat capacity is more temperature-sensitive than entropy and enthalpy. The electronic band structure analysis revealed that the orthorhombic phase material is a semiconductor with a narrow indirect band gap. The electronic structures modeled using the spin-orbit coupling yielded the metallic phase of the slabs except for (001) orientation. The electromagnetic absorption characteristics of the compound are also investigated to explore the material's potential in optoelectronic applications. The direction-dependent study of optical characteristics revealed that the (001) slab of the material can be an efficient infrared detector. The survey findings provide instrumental outcomes in utilizing In2CO in electronic and optoelectronic applications. © 2024 Elsevier Ltd