Hydrogen in ZnO revisited: Bond center versus antibonding site

被引：36

作者：

Li, Xian-Bin ^{[2
]}

Limpijumnong, Sukit ^{[1
,3
,4
]}

Tian, Wei Quan ^{[5
]}

Sun, Hong-Bo ^{[2
]}

Zhang, S. B. ^{[1
,2
,6
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

[2] Jilin Univ, State Key Lab Integrated Optoelect, Coll Elect Sci & Engn, Changchun 130012, Peoples R China

[3] Suranaree Univ Technol, Sch Phys, Nakhon Ratchasima 30000, Thailand

[4] Natl Synchrotron Res Ctr, Nakhon Ratchasima 30000, Thailand

[5] Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China

[6] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.78.113203

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Current controversy on the binding sites of H+ in ZnO can be explained by first- principles calculations. Previous infrared measurements from different groups indicate different H sites, either at the bond center (BC) site with a stretch frequency omega=3611 cm(-1) or antibonding (AB) site with omega=3326 cm(-1). This was puzzling because the BC site has lower energy by 0.2 eV. Here, we show that calcium, isovalent to Zn and found only in samples with the 3326 cm(-1) mode, binds H at the AB site. Large spatial undulation of charge explains the unexpected large binding between isovalent Ca and charged H+ of 0.7 eV.

引用

页数：4

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