Surface-induced polarity inversion in ZnO nanowires

被引：24

作者：

Cicero, Giancarlo ^{[1
,2
]}

Ferretti, Andrea ^{[3
,4
]}

Catellani, Alessandra ^{[2
]}

机构：

[1] Politecn Torino, Dept Mat Sci & Chem Engn, Turin, Italy

[2] CNR IMEM, I-43100 Parma, Italy

[3] Univ Modena & Reggio Emilia, Dipartimento Fis, I-41100 Modena, Italy

[4] CNR INFM S3, Natl Ctr NanoStruct & BioSyst Surfaces, I-41100 Modena, Italy

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 20期

关键词：

SEMICONDUCTOR NANOCRYSTALS; SINGLE; POLARIZATION;

D O I：

10.1103/PhysRevB.80.201304

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work we use ab initio calculations to address the polar behavior of ZnO nanowires. Moving from a description based on Wannier functions, we employ a computational approach that allows one to express the polarization of a nanostructure in terms of local contributions. In particular, we discuss the changes in the nanostructure polarity in terms of two contributions, one related to changes in the equilibrium lattice parameters and the other related to surface effects. The former contribution is also interpreted on the basis of piezoelectric constants. Surprisingly, we find that for the smallest nanostructures, the average dipole is opposite to that of an infinite bulk structure.

引用

页数：4

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