Aluminum and silver doped effects on the electrical structure and optical properties of SnO2

We investigated the aluminum and silver doped effects on the electrical structure and optical properties of SnO2. The SnO2: Ag/Al system was calculated by using the plane-wave pseudopotential method based on density functional theory. The energy band structure, density of states, defect formation energy and optical properties were analyzed to detect the different performance. It is found that the Al element can significantly reduce the ionization energy of the single acceptor Ag impurity level. The formation energy of acceptor AlSn is significantly lower than that of AgSn, and the formation of complex defects in the Ag–Al co-doped system is lower than that of AlSn. Besides, doped elements make the absorption edge of the system red-shifted. It implies a potential method for the design of photoelectric devices.