Point Defects and p -Type Doping in ScN from First Principles

Compensation of native donor doping in ScN: Carrier concentration control and p-type ScN

Point defects in ZnO: an approach from first principles.

Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects. Key properties of defects, such as formation energies, donor and acceptor levels, optical transition energies, migration energies and atomic and electronic structure, have been evaluated using various approaches including the local density approximation (LDA) and generalized gradient approximati...

First principles study of point defects in SnS.

Photovoltaic cells based on SnS as the absorber layer show promise for efficient solar devices containing non-toxic materials that are abundant enough for large scale production. The efficiency of SnS cells has been increasing steadily, but various loss mechanisms in the device, related to the presence of defects in the material, have so far limited it far below its maximal theoretical value. I...

First-principles study of point defects at a semicoherent interface

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers...

Effect of point defects on the electronic density of states of ScN studied by first-principles calculations and implications for thermoelectric properties