Influence of copper on the electronic properties of amorphous chalcogenides
Influence of copper on the electronic properties of amorphous chalcogenides
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铜对非晶硫属化物电子性能的影响
DOI：
10.1103/physrevb.72.020202
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发表时间：
2005
影响因子：
3.7
通讯作者：
S. Elliott
中科院分区：
文献类型：
--
作者：
S. Simdyankin;M. Elstner;T. Niehaus;T. Frauenheim;S. Elliott
研究了铜与非晶态硫化砷合金化对材料电子性质的影响。在我们的计算机生成的模型中，铜被发现在两重近线性和四重正方形平面配置，这显然对应于Cu（I）和Cu（II）的氧化态。过配位原子（砷和硫）的数量随着铜浓度的增加而增加。过配位的硫以三角平面构型存在，而过配位的（四重）砷以四面体构型存在。铜的加入抑制了硫族元素原子上孤对电子的局域化，并且在价带顶部的局域态是由于Cu 3d轨道。显然，这些额外的Cu态，其位于与由于（[As 4]-）-（[S_3]+）对而产生的态相同的能量处，负责掩蔽Cu硫属化物中的光暗化。
We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold near-linear and four-fold square-planar configurations, which apparently correspond to Cu(I) and Cu(II) oxidation states. The number of overcoordinated atoms, both arsenic and sulfur, grows with increasing concentration of copper. Overcoordinated sulfur is found in trigonal planar configuration, and overcoordinated (four-fold) arsenic is in tetrahedral configuration. Addition of copper suppresses the localization of lone-pair electrons on chalcogen atoms, and localized states at the top of the valence band are due to Cu 3d orbitals. Evidently, these additional Cu states, which are positioned at the same energies as the states due to ([As4]-)-([S_3]+) pairs, are responsible for masking photodarkening in Cu chalcogenides.
影响因子：
3.7
作者：
Elstner, M;Porezag, D;Seifert, G
通讯作者：
Seifert, G