Premium
First principles description of the electronic properties of doped ZnO
Author(s) -
Catellani Alessandra,
Ruini Alice,
Cicero Giancarlo,
Calzolari Arrigo
Publication year - 2013
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201200967
Subject(s) - doping , dopant , materials science , character (mathematics) , band gap , electronic structure , ion , chemical physics , electrical conductor , characterization (materials science) , optoelectronics , condensed matter physics , nanotechnology , chemistry , physics , composite material , geometry , mathematics , organic chemistry
We here review how the most common intrinsic defects and dopants modify the electronic properties of ZnO, providing novel results obtained by means of accurate first principles density functional calculations. In particular, we show that interstitial H is responsible for the residual and hardly eliminable n‐type character of real ZnO samples. We also show the effects of controlled doping with metal ions to obtain both transparent conductive oxides (Al, Ga, In) and p‐type materials (Ag). We demonstrate that Ag inclusions can be linked to the presence of deep acceptors in the host band gap that may cancel the p‐type character in Ag‐doped ZnO.