Band structure and optical parameters of the SnO2(110) surface -: art. no. 075407
Band structure and optical parameters of the SnO2(110) surface -: art. no. 075407
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DOI：
10.1103/physrevb.64.075407
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发表时间：
2001-08-15
影响因子：
3.7
通讯作者：
Rantala, TT
中科院分区：
文献类型：
--
作者：
Mäki-Jaskari, MA;Rantala, TT
采用第一性原理密度泛函方法，结合两种不同的赝势，研究了氧化锡的理想氧化和还原表面。计算并比较了体相和表面体系的能带结构。表面Sn 2+离子的性质，其向外松弛，相关的“悬挂键”和带隙状态被认为是。用电偶极近似并作了修正，确定了紫外光学常数，与实验结果符合较好。表面的存在，更重要的是，其被去除的桥接氧原子，在形成新的吸收特征中变得明显。据预测，这将导致约0.7 eV的吸收边的减少。
With a first-principle-density-functional method, combined with two different pseudopotentials, ideal oxidized and reduced surfaces of tin oxide are studied. The band structures of bulk and the surface systems are calculated and compared. The nature of the surface Sn2+ ions, their outward relaxation, associated "dangling bonds" and band gap states are considered. Also ultraviolet optical constants are determined by using the electric dipole approximation with a scissor correction, and noted to agree with experiments. The presence of the surface, and more significantly, its removed bridging oxygen atoms, becomes apparent in a formation of a new absorption feature. This is predicted to cause about 0.7 eV decrease of the absorption edge.