Dipolar and charge transfer effects on the atomic stabilization of ZnO polar surfaces

被引：25
作者：
Calzolari, Arrigo [1 ]
Bazzani, Mirco [2 ,3 ]
Catellani, Alessandra [1 ,2 ]
机构：
[1] CNR, Ist Nanosci, Ctr S3, NANO, I-41125 Modena, Italy
[2] Univ Parma, CNR, IMEM, I-43100 Parma, Italy
[3] Univ Parma, Dept Phys, I-43100 Parma, Italy
来源：
SURFACE SCIENCE | 2013年 / 607卷
关键词：
ZnO; Polar surfaces; DFT; RECENT PROGRESS; STABILITY; 1ST-PRINCIPLES; ZNO(0001)-ZN; POLARIZATION;
D O I：
10.1016/j.susc.2012.09.004
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present a DFT study of ZnO polar surfaces, and discuss our results in terms of charge redistribution and polarization field. Beyond some refinements in the methodology that allow to take fully in account the electrostatic contribution of polar compounds, we describe in a unified way the electronic properties of short range reconstructions at these polar surfaces. Our analysis allows to interpret as fictitious the metallicity of clean (1 x 1) surfaces, and to describe the stabilizing role of surface defects and hydroxylation. (c) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：181 / 186
页数：6
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