Band lineup between silicon and transparent conducting oxides

Modern quasiparticle calculations based on hybrid functionals are used to predict natural band discontinuities between silicon and In2O3, ZnO, and SnO2 by two alignment methods, a modified Tersoff method for the branch-point energy and the Shockley-Anderson model via the electron affinity rule. The results of both methods are found to be in good agreement. A tendency for misaligned type-II heterostructures is predicted, indicating efficient electron-hole separation at the Si-oxide interfaces. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3464562]