Open AccessAb-initio study of Mg-doped InN(0001) surface
Author(s) -
Abderrezak Belabbes,
J. Furthmüller,
F. Bechstedt
Publication year - 2013
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4774295
Subject(s) - quasiparticle , doping , fermi level , ab initio , density functional theory , electronic structure , condensed matter physics , band gap , ab initio quantum chemistry methods , materials science , fermi surface , surface states , valence (chemistry) , valence band , density of states , atomic physics , surface (topology) , chemistry , computational chemistry , physics , molecule , electron , geometry , quantum mechanics , superconductivity , organic chemistry , mathematics
We study the incorporation of Mg atoms into the InN(0001) surface. Energies and atomic geometries are described within density functional theory, while the electronic structure is investigated by an approximate quasiparticle method that yields a gap value of 0.7 eV for bulk InN. The formation of substitutional Mg is energetically favored in the surface layer. The surface electronic structure is less influenced by Mg-derived states. The Fermi level is pinned by In-derived surface states. With increasing depth of Mg beneath the surface the Fermi-level position moves toward the valence band top, suggesting formation of holes and, hence, p-doping of Mg in bulk-like layers
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom