Study on the Role of Oxygen Vacancies of Indium Tin Oxide by Density Functional Theory and Accelerated Quantum Chemical Molecular Dynamics Method

摘要

We report a theoretical study on the electronic structures and band structure of indium oxide (In{sub}2O{sub}3) and indium tin oxide (ITO) with and without oxygen vacancy. The geometries of indium oxide and ITO with and without oxygen vacancies were optimized using density functional theory under DMol{sup}3 package. Based on these optimized structures, the electronic and optical properties of indium oxide and ITO with oxygen vacancy and without oxygen vacancy were calculated by using accelerated quantum chemical molecular dynamics program "Colors". Moreover, carrier concentration, mobility and electrical conductivity of indium oxide and ITO with oxygen vacancy are calculated by theoretical method at the first time.