Infrared Spectroscopy of Hydrogen in ZnO
Infrared Spectroscopy of Hydrogen in ZnO
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DOI：
10.1557/proc-813-h3.2
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发表时间：
2002-11
期刊：
影响因子：
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通讯作者：
M. McCluskey;S. Jokela;K. Zhuravlev;P. J. Simpson;Kelvin G. Lynn
中科院分区：
文献类型：
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作者：
M. McCluskey;S. Jokela;K. Zhuravlev;P. J. Simpson;Kelvin G. Lynn
氧化锌作为一种宽禁带半导体材料，在光学、电子、机械等领域有着广阔的应用前景。最近的第一性原理计算和实验研究表明，氢在氧化锌中扮演浅施主的角色，而不是通常作为钝化杂质的角色。然而，这种氢络合物的结构还没有确定。为了解决这个问题，我们对在氢气(H2)或氢气(D2)中退火的块状单晶氧化锌样品进行了振动光谱测试。利用红外光谱，我们在14K的样品温度下，分别在3326.3 cm-1和2470.3 cm-1处观察到了O-H和O-D伸缩模式。这些频率与氢和氢的反键组态的理论预测是一致的，尽管不能排除键中心组态的可能性。然而，红外活性氢络合物是不稳定的，其离解势垒约为1 eV。
Zinc oxide (ZnO) has shown great promise as a wide band gap semiconductor with optical, electronic, and mechanical applications. Recent first-principles calculations and experimental studies have shown that hydrogen acts as a shallow donor in ZnO, in contrast to hydrogen’s usual role as a passivating impurity. The structures of such hydrogen complexes, however, have not been determined. To address this question, we performed vibrational spectroscopy on bulk, single-crystal ZnO samples annealed in hydrogen (H2) or deuterium (D2) gas. Using infrared (IR) spectroscopy, we have observed O-H and O-D stretch modes at 3326.3 cm -1 and 2470.3 cm -1 respectively, at a sample temperature of 14 K. These frequencies are in good agreement with the theoretical predictions for hydrogen and deuterium in an antibonding configuration, although the bond-centered configuration cannot be ruled out. The IR-active hydrogen complexes are unstable, however, with a dissocation barrier on the order of 1 eV.