Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations

被引：60
作者：
Varley, J. B. [1 ]
Janotti, A. [2 ]
Singh, A. K. [3 ]
Van de Walle, C. G. [2 ]
机构：
[1] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA
[2] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA
[3] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77005 USA
来源：
PHYSICAL REVIEW B | 2009年 / 79卷 / 24期
关键词：
ab initio calculations; aluminium; binding energy; gallium; hydrogen; hydrogen bonds; impurity-defect interactions; indium; interstitials; tin compounds; wide band gap semiconductors; TOTAL-ENERGY CALCULATIONS; WAVE; SEMICONDUCTORS; GAN;
D O I：
10.1103/PhysRevB.79.245206
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Using first-principles calculations, we investigate the role of hydrogen in the passivation of Al, Ga, and In acceptors in SnO2. We find that interstitial hydrogen bonds to oxygen atoms next to the acceptor impurities and effectively neutralizes their electrical activities. Based on calculated binding energies and migration barriers we discuss conditions under which hydrogen can be removed and acceptor activation can take place. We also calculate the stretch-mode vibrational frequencies associated with the hydrogen-impurity complexes, providing a signature for their experimental identifications.
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页数：4
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