Metastable state of the VZnH2 defect in ZnO

被引：21

作者：

Bastin, D. ^{[1
]}

Lavrov, E. V. ^{[1
]}

Weber, J. ^{[1
]}

机构：

[1] Tech Univ Dresden, D-01062 Dresden, Germany

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 19期

关键词：

ZINC-OXIDE; HYDROGEN; DONOR; CU; ABSORPTION; COMPLEXES; CRYSTALS; MOTION; PHASE; CO;

D O I：

10.1103/PhysRevB.83.195210

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Zn vacancy passivated by two hydrogen atoms in ZnO (VZnH2) was studied by IR absorption. In addition to the ground state of the defect comprising two inequivalent O-H bonds aligned parallel and perpendicular to the c axis of the crystal, there exists a metastable state of the defect (VZnH2*). VZnH2* consists of two equivalent O-H bonds oriented perpendicular to the c axis. The metastable state reveals two local vibration modes at 3329.0 and 3348.4 cm(-1), which represent antisymmetric and symmetric combinations of the two separate O-H stretch modes, respectively. The energy difference between the ground and the metastable states of the complex was found to be 75 +/- 9 meV. An activation energy of 0.96 +/- 0.12 eV is needed to move the hydrogen atom from the c axis to the perpendicular position.

引用

页数：5

共 29 条

[1] The effect of impurities on hydrogen bonding site and local vibrational frequency in ZnO [J].