Density functional theory study of defects in cadmium telluride: a PBC and QM/MM comparison
Abstract
Ab initio calculations, in the framework of density functional theory (DFT), are employed to determine the formation energies of tellurium vacancy (VTe) for different ionized states. We performed a periodic boundary conditions (PBC) calculation, applying quasiparticle corrections and establishing the thermodynamic transition level. In addition, we have also used the quantum mechanics/molecular mechanics (QM/MM) approach in order to check its capability predicting formation energies, finding similar results compared to the previous supercell method.
- Publication:
-
Journal of Physics Conference Series
- Pub Date:
- June 2018
- DOI:
- 10.1088/1742-6596/1043/1/012043
- Bibcode:
- 2018JPhCS1043a2043C