Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy.
Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy.
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DOI：
10.1103/physrevlett.100.167402
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发表时间：
2008-04
影响因子：
8.6
通讯作者：
A. Walsh;J. D. Silva;S. Wei;C. Körber;A. Klein;L. Piper;A. Demasi;Kevin E Smith;G. Panaccione-G.-Panac
中科院分区：
文献类型：
--
作者：
A. Walsh;J. D. Silva;S. Wei;C. Körber;A. Klein;L. Piper;A. Demasi;Kevin E Smith;G. Panaccione-G.-Panac
批量和表面敏感的X-射线光谱技术被施加在串联显示的价带边缘为In 2 O3被发现显着更接近底部的导带比预期的基础上广泛引用的体带隙为3.75 eV。第一性原理计算结果表明，In 2 O3的上价带色散很小，导带底位于γ处。然而，直接光学跃迁给出了最小的偶极强度，直到低于价带最大值0.8 eV。结果设定了2.9 eV的基本带隙的上限。
Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In2O3 is found significantly closer to the bottom of the conduction band than expected on the basis of the widely quoted bulk band gap of 3.75 eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is positioned at Gamma. However, direct optical transitions give a minimal dipole intensity until 0.8 eV below the valence band maximum. The results set an upper limit on the fundamental band gap of 2.9 eV.