Structural and electronic properties of ZnO nanowires: a theoretical study

被引：28
|
作者：
Haffad, Slimane [1 ,2 ]
Cicero, Giancarlo [1 ]
Samah, Madani [2 ]
机构：
[1] Polytech Torino, Dept Mat Sci & Chem Engn, Cso Duca Abruzzi 24, I-10129 Turin, Italy
[2] Univ A Mira Bejaia, Dept Phys, Grp Phys Solide & Nanostruct, Bejaia 06000, Algeria
来源：
EUROPEAN MATERIALS RESEARCH SOCIETY CONFERENCE SYMPOSIUM: ADVANCED INORGANIC MATERIALS AND CONCEPTS FOR PHOTOVOLTAICS | 2011年 / 10卷
关键词：
ZnO nanowires; DFT study; Band structures; Quantum confinement; Size effect; STABILITY;
D O I：
10.1016/j.egypro.2011.10.165
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
ZnO nanowires with different sizes and geometrical shapes have been studied by means of density functional theory (DFT) calculations. Atomic relaxation, energetic stability, and electronic properties of these nanostructures show a particular dependence on the shape of the nanowires. Our results indicate that the hexagonal shape nanostructures are more favorable than the triangular one due to lower total surface energy, whereas lattice relaxation and surface states appear to be more pronounced in the case of triangular nanowires. (C) 2011 Published by Elsevier Ltd. Selection and/or peer-review under responsibility of the Organizers of European Materials Research Society (EMRS) Conference: Symposium on Advanced Inorganic Materials and Concepts for Photovoltaics.
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页数：10
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