首页> 外文OA文献 >Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
【2h】

Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides

机译:解开非晶态过渡金属氧化物中复杂的原子短程顺序和电子性质

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务,本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文,但由于OA文献来源多样且变更频繁,仍可能出现获取不到、文献不完整或与标题不符等情况,如果获取不到我们将提供退款服务。请知悉。

摘要

Solid state materials with crystalline order have been well-known and characterized for almost a century while the description of disordered materials still bears significant challenges. Among these are the atomic short-range order and electronic properties of amorphous transition metal oxides [aTMOs], that have emerged as novel multifunctional materials due to their optical switching properties and high-capacity to intercalate alkali metal ions at low voltages. For decades, research on aTMOs has dealt with technological optimization. However, it remains challenging to unveil their intricate atomic short-range order. Currently, no systematic and broadly applicable methods exist to assess atomic-size structure, and since electronic localization is structure-dependent, still there are not well-established optical and electronic mechanisms for modelling the properties of aTMOs. We present state-of-the-art systematic procedures involving theory and experiment in a self-consistent computational framework to unveil the atomic short-range order and its role for the electronic properties. The scheme is applied to amorphous tungsten trioxide aWO(3), which is the most studied electrochromic aTMO in spite of its unidentified atomic-size structure. Our approach provides a one-to-one matching of experimental data and corresponding model structure from which electronic properties can be directly calculated in agreement with the electronic transitions observed in the XANES spectra.
机译:具有晶序的固态材料是众所周知的,并且已表征了近一个世纪,而无序材料的描述仍然面临重大挑战。其中有非晶态过渡金属氧化物[aTMOs]的原子短程有序和电子性能,由于它们的光开关性能和在低压下能插入碱金属离子的高容量,它们已成为新型多功能材料。数十年来,关于aTMO的研究一直致力于技术优化。但是,揭露其复杂的原子短程顺序仍然具有挑战性。当前,不存在用于评估原子尺寸结构的系统且广泛适用的方法,并且由于电子定位是结构依赖性的,所以仍然没有建立用于对aTMO的性质建模的光学和电子机制。我们在一个自洽的计算框架中介绍了涉及理论和实验的最新系统程序,以揭示原子短程顺序及其在电子性质中的作用。该方案适用于无定形三氧化钨aWO(3),尽管它的原子尺寸结构不确定,但它是研究最多的电致变色aTMO。我们的方法提供了实验数据和相应模型结构的一对一匹配,可以根据XANES光谱中观察到的电子跃迁直接从中计算出电子特性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号