Amorphous WO3:: a first-principles approach

被引：56
作者：
de Wijs, GA
de Groot, RA
机构：
[1] Catholic Univ Nijmegen, Fac Sci, NL-6525 ED Nijmegen, Netherlands
[2] Univ Groningen, Ctr Mat Sci, Chem Phys Lab, NL-9747 AG Groningen, Netherlands
来源：
ELECTROCHIMICA ACTA | 2001年 / 46卷 / 13-14期
关键词：
amorphous WO3; electrochromism; vibrational density; non-stoichiometry;
D O I：
10.1016/S0013-4686(01)00377-2
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
Results of first-principles calculations on the structure and electronic structure of amorphous WO3 are presented. The effect of non-stoichiometry is investigated. In particular, we discuss the pairing of W5+ species in oxygen-deficient films resulting in deep in-gap states and its possible consequences for the electrochromic coloration efficiency. To this end, we make a connection with Raman experiments by calculating the vibrational density from molecular-dynamics simulation. For the W5+ -W5+ stretch we find a low frequency mode at similar to 200 cm(-1) which agrees well with the Raman data. We also estimate the stability of isolated W5+ species in stoichiometric and oxygen-deficient tungstentrioxide. (C) 2001 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：1989 / 1993
页数：5
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