FIRST PRINCIPLE STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF TIN-DOPED INDIUM OXIDE ARMCHAIR NANORIBBON

Using first principles using density functional theory (DFT), DFT calculations with a local exchange-correlation (XC) functional give the relaxed atomic coordinates of the stable state. we investigate the structural and electronic properties of tin doped armchair nanoribbon Indium Oxide (ITOANR). The study includes optimization of ITO nanoribbon using SIESTA computational program followed by Density of states (DOS) and Partial density of States (PDOS) analysis. Finally the charge density was plot which were helpful in explaining the different aspects of the electronic interaction in ITO. Interconduction band transitions are identified as possible origin of conflicting, claiming a much larger difference between the direct and indirect gap and band positions. The study finds possible application of ITO in optoelectronic and Light Emitting Devices application and help one to understand the orbital behavior of Tin (Sn), Oxygen (O) and Indium (In) atoms which may promote further studies in the concerned material. Our results show that the shift in position of tin doping with respect to the ribbon edge causes change in the structural geometry and electronic structure of ITOANR. Finally, we report a study of the surface properties and the peculiar electronic structure of indium oxide (In2O3) for the application of solid-state lighting devices.