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A theoretical study of the electronic structure of GaN nanorods
Author(s) -
Kula Mathias,
Ojamäe Lars
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23010
Subject(s) - nanorod , wurtzite crystal structure , electronic structure , density functional theory , quantum dot , potential well , materials science , quantum , quantum chemical , electronic band structure , condensed matter physics , function (biology) , nanotechnology , computational chemistry , chemistry , physics , quantum mechanics , molecule , zinc , metallurgy , evolutionary biology , biology
We present a theoretical study of the evolution of the electronic structure of wurtzite GaN nanorods for different lengths (2.4–15.4 nm) in the [0001] direction and different diameters (0.97–2.25 nm). This study includes both a hybrid density functional theory study and a comparison with the k.p empirical band structure method. From the quantum chemical calculations, surface effects are found to be important. When these have been compensated for the electronic structure properties as a function of rod length or diameter approximately follow the trend expected from the quantum confinement effect. The k.p method predicts a similar behavior although deviations are apparent for smaller sizes. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112:1796–1802, 2012