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First‐principles calculations of point defects in inorganic nanotubes
Author(s) -
Zhukovskii Yuri F.,
Piskunov Sergei,
Begens Jevgenijs,
Kazerovskis Jurijs,
Lisovski Oleg
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.201200817
Subject(s) - materials science , boron nitride , density functional theory , ab initio , electronic structure , impurity , doping , chemical physics , computational chemistry , nanotechnology , crystallography , chemistry , optoelectronics , organic chemistry
The first‐principles calculations have been performed to investigate the ground‐state properties of monoperiodic boron nitride (BN), TiO 2 , and SrTiO 3 single‐walled nanotubes (SW NTs) containing extrinsic point defects. The hybrid exchange–correlation functionals PBE, B3LYP, and B3PW within the framework of density functional theory (DFT) have been applied for large‐scale ab initio calculations on NTs with the following substitutional impurities: Al B , P N , Ga B , As N , In B , and Sb N in the BN NT, as well as C O , N O , S O , and Fe Ti in the TiO 2 and SrTiO 3 NTs, respectively. The variations in formation energies obtained for equilibrium defective nanostructures allow us to predict the most stable compositions, irrespective of the changes in growth conditions. The changes in the electronic structure are analyzed to show the extent of localization of the midgap states induced by defects. Finally, the electronic charge redistribution was calculated in order to explore the intermolecular properties, which show how the reactivity of the NTs under study was affected by doping and orbital hybridization.