All-electron hybrid functionals wurtzite ZnO bandgap calculations

Various hybrid functionals have been applied in wurtzite ZnO bandgap calculation on all-electron basis sets. Among these hybrid functionals, M06 suite provides best performance, giving a 3.53 eV bandgap, the most accurate among all kinds of all-electron approaches so far. Therefore, M06 has the great potential in predicting ZnO defects properties, which can be applied in semiconductor materials. (C) 2011 Elsevier B. V. All rights reserved.