Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways
Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways
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透明非晶态氧化锡中的孤对电子稳定：p 型传导路径的潜在途径
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
L. Piper
中科院分区：
文献类型：
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作者：
M. Wahila;K. Butler;Zachary W. Lebens;Christopher H. Hendon;Abhishek Nandur;Robert E. Treharne;N. Quackenbush;S. Sallis;K. Mason;H. Paik;D. Schlom;J. Woicik;Jinghua Guo;D. Arena;B. White;G. Watson;A. Walsh;L. Piper
用X射线光谱和原子计算相结合的方法研究了非晶态透明氧化锡的电子和原子结构。晶体SnO是一种有前途的p型透明氧化物半导体，这是由于复杂的孤对杂化，尽管在价带边缘处具有小的电子带隙和球形s轨道特性，但它提供了光学透明性。我们发现，这两个理想的性能（透明度和s-轨道价带字符）保留后非晶化，尽管破坏的层状孤对状态的结构紊乱。我们解释了通过原子簇的孤对稳定化来保持透明度所必需的极大的带隙加宽。我们对这种机制的理解表明，连续的空穴传导路径沿着扩展孤对簇在一定的化学计量下应该是可能的。此外，这些发现应该适用于其他孤对有源半导体。
The electronic and atomic structures of amorphous transparent tin oxides have been investigated by a combination of X-ray spectroscopy and atomistic calculations. Crystalline SnO is a promising p-type transparent oxide semiconductor due to a complex lone-pair hybridization that affords both optical transparency despite a small electronic band gap and spherical s-orbital character at the valence band edge. We find that both of these desirable properties (transparency and s-orbital valence band character) are retained upon amorphization despite the disruption of the layered lone-pair states by structural disorder. We explain the anomalously large band gap widening necessary to maintain transparency in terms of lone-pair stabilization via atomic clustering. Our understanding of this mechanism suggests that continuous hole conduction pathways along extended lone pair clusters should be possible under certain stoichiometries. Moreover, these findings should be applicable to other lone-pair active semiconductors.
影响因子：
6.2
作者：
P. Schlupp;F. Schein;H. von Wenckstern;M. Grundmann
通讯作者：
P. Schlupp;F. Schein;H. von Wenckstern;M. Grundmann