Electronic Structure of the Semiconductors Alloys Sn1-xTixO2

A.V. GIL REBAZA; A.M. MUDARRA NAVARRO; L. ERRICO; E.L. PELTZER Y BLANCÁ

Congreso; SOLIDOS 2015; 2015

Mixed oxides of rutile SnO2 and TiO2, alloys Sn1-xTixO2, have many technological applications as gas sensing, photocatalytic activity under UV light and visible range, giving enhanced response compared to the pure binary oxides. In the present work, we have studied the electronic structure of the semiconductors alloys Sn1-xTixO2, with rutile crystal structure, using ab-initio calculations based on the Density Functional Theory framework. Different approximations to the exchange-correlation potential have been used, in order to achieve a better description and understanding of the electronic structure of these alloys, such as GGA-PBE [4], Tran-Blaha modified Becke Johnson potential (TB-mBJ) and the hybrid functional HSE06. Furthermore, our theoretical values are in agreement with experimental data obtained from the literature.