基于第一性原理计算的纳米氧化钨研究进展

doi:10.15541/jim20200683

无机材料学报 ›› 2021, Vol. 36 ›› Issue (11): 1125-1136.DOI: 10.15541/jim20200683

所属专题：【虚拟专辑】电致变色与热致变色材料

• 综述 • 下一篇

基于第一性原理计算的纳米氧化钨研究进展

赵林艳¹(), 刘阳思¹^,²^,³, 席晓丽¹^,²^,⁴(), 马立文¹^,², 聂祚仁¹^,²^,⁴

1. 北京工业大学材料与制造学部新型功能材料教育部重点实验室, 北京 100124
2.北京工业大学工业大数据应用技术国家工程实验室, 北京 100124
3.北京工业大学北京古月新材料研究院, 北京 100124
4.北京工业大学首都资源循环材料技术省部共建协同创新中心, 北京 100124

收稿日期:2020-11-28 修回日期:2021-04-26 出版日期:2021-11-20 网络出版日期:2021-06-01
通讯作者: 席晓丽, 教授. E-mail: xixiaoli@bjut.edu.cn
作者简介:赵林艳(1992-), 女, 博士研究生. E-mail: zlyding@emails.bjut.edu.cn
基金资助:
国家重点研发项目(2018YFC1901700);国家自然科学基金(51621003);国家自然科学基金(51702008);北京自然科学基金(2202010)

First-principles Study on Nanoscale Tungsten Oxide: a Review

ZHAO Linyan¹(), LIU Yangsi¹^,²^,³, XI Xiaoli¹^,²^,⁴(), MA Liwen¹^,², NIE Zuoren¹^,²^,⁴

1. Key Laboratory of Advanced Functional Materials, Ministry of Education, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, China
2. National Engineering Laboratory for Industrial Big-data Application Technology, Beijing University of Technology, Beijing 100124, China
3. Beijing GUYUE New Materials Research Institute Beijing 100124, China
4. Collaborative Innovation Center of Capital Resource-Recycling Material Technology, Beijing University of Technology, Beijing 100124, China

Received:2020-11-28 Revised:2021-04-26 Published:2021-11-20 Online:2021-06-01
Contact: XI Xiaoli, professor. E-mail: xixiaoli@bjut.edu.cn
About author:ZHAO Linyan(1992-), female, PhD candidate. E-mail: zlyding@emails.bjut.edu.cn
Supported by:
National Key R&D Program of China(2018YFC1901700);National Natural Science Foundation of China(51621003);National Natural Science Foundation of China(51702008);Beijing Natural Science Foundation(2202010)

摘要/Abstract

摘要：

纳米氧化钨作为一种具有独特物理化学性质的半导体功能材料, 已被广泛应用于环境、能源、生命科学、信息技术等领域。本文基于第一性原理计算在纳米氧化钨中的应用进展, 概述了量子力学基础上的第一性原理及密度泛函理论的发展历程及基本理论, 介绍了该领域常用的MS (Materials studio)、VASP (Vienna ab initio simulation package)等模拟计算软件, 并分类阐述了第一性原理计算对氧化钨的微观电子结构、物质相互作用、分子热动力学等方面的研究成果。最后提出了第一性原理计算在纳米氧化钨这类半导体材料研究中存在的问题及未来发展趋势。

关键词: 纳米氧化钨, 第一性原理, 模拟计算, 电子结构, 综述

Abstract:

Nanoscale tungsten oxide, as a functional semiconductor with unique physical and chemical properties, is widely used in environment, energy, life science and information technology fields. Based on the application of first-principles study in nanoscale tungsten oxide, the functions of theory calculations are reviewed in the paper. Firstly, the development and basic theory of the first principles and density functional theory are illustrated based on quantum mechanics. Then, the commonly related software in such field of semiconductors, such as MS (Materials studio) and VASP (Vienna ab initio simulation package) are introduced. Furthermore, the recent study of the first-principles on tungsten oxide in terms of electronic structure, interaction of materials, molecular thermodynamics, and so on, is clarified. Finally, the existing problems and future developments of theory calculations used in the field are summarized and prospected.

Key words: nanoscale tungsten oxide, first-principles, theory calculations, electronic structure, review

中图分类号:

TB34

赵林艳, 刘阳思, 席晓丽, 马立文, 聂祚仁. 基于第一性原理计算的纳米氧化钨研究进展[J]. 无机材料学报, 2021, 36(11): 1125-1136.

ZHAO Linyan, LIU Yangsi, XI Xiaoli, MA Liwen, NIE Zuoren. First-principles Study on Nanoscale Tungsten Oxide: a Review[J]. Journal of Inorganic Materials, 2021, 36(11): 1125-1136.

图/表 11

表1 不同晶型氧化钨的空间结构及3D模型

Table 1 Tungsten oxides with different crystal structures, space groups and 3D models (O and W atoms are represented by red and blue balls, respectively)

Type of tungsten oxide	Configuration	3D Model
Cubic WO₃	$\text{pm\bar{3}m}\left( 221 \right)$
Hexagonal WO₃	$\text{p}6/\text{mmm}\left( 191 \right)$
Tetragonal WO₃	$\text{p}4/\text{ncc}\left( 130 \right)$
Orthorhombic WO₃	$\text{pbcn}\left( 60 \right)$
Monoclinic WO₃	\[\text{p}{{2}_{1}}\text{/c}\left( 14 \right)\]
Triclinic WO₃	$\text{p}1\left( 1 \right)$
Orthorhombic WO₂	$\text{pnma}\left( 62 \right)$
Monoclinic WO_3-_x	$\text{p}2/\text{m}\left( 10 \right)$

图1 (A)HCHO (红球、白球、黑球分别代表O、H和C原子)在优化后的h-WO3晶体结构(a)W5位点和(b)O7位点吸附; (B)HCHO在h-WO3 (001)面(a)吸附前、(b)吸附于W5位点和(c)吸附于O7位点的模型[59]

Fig. 1 (A) Optimized adsorption structures of HCHO with red, white and black balls representing O, H and C, respectively, on W5 (HCHO-W5 configuration) (a) and O7 (HCOH-O7 configuration) (b) sites of WO-terminated h-WO3 (001) surface; (B) Calculated electron density difference of the clean (001) surface (a), HCHO-absorbed on (001) surface for HCHO-W5 (b) and HCOH-O7 (c) configurations[59]

图2 (A)W18O49纳米线超胞模型(a)及从中选出的结构单元 NW1(b)和NW2(c)的俯视图, 其中NW1模型含有的W5+更多, NW2模型含有的W6+更多; (B)W18O49(010)纳米线优化后的NW1(a)和NW2(b)模型及NO2可能的吸附位点[24, 61-62]

Fig. 2 (A) Monoclinic structure (a) of W18O49 nanowires supercell model and its top views of NW1(b) and NW2(c), where NW1 and NW2 include largely cations W5+ and cations W6+, respectively; (B) Optimized models for NW1 (a) and NW2 (b), of W18O49 (010) nanowires[24, 61-62]. O, W and H atoms are represented by red, blue and white balls, respectively (1 Å=0.1 nm)

图3 (a)无氧空位的WO3体材料的态密度(DOS)及态密度投影(PDOS)图和(b)具有一个氧空位WO3(002)面的带结构[28]

Fig. 3 (a) Density of states and projected density of states of bulk WO3 without oxygen vacancy, and (b) structure of WO3(002) with one oxygen vacancy[28] Colorful images showing on website

图4 (a)WO3-x/TiO2-x的几何优化平衡结构(红球、蓝球、白球分别代表O、W和Ti原子), 及(b)WO3-x/TiO2-x中的Ti3+自掺杂, 表面等离子激元效应(LSPR)及电荷迁移示意图[72]

Fig. 4 (a) Geometrical optimized equilibrium configuration of WO3-x/TiO2-x with red, blue and white balls representing O, W and Ti, respectively, and (b) schematic diagram of the self-doping Ti3+, localized surface plasmon resonance (LSPR), and charge transfer in WO3-x/TiO2-x[72]

图5 Ti掺杂h-WO3的超晶胞俯视图[29]

Fig. 5 Top view of the supercell of Ti-doped h-WO3[29]

图6 WSe2-MoS2 p-n异质结(a)有氧化层的WOx/WSe2/MoS2设备截面示意图(粉球、蓝球、绿球、紫球、黄秋分别代表W、O、Se、Mo和S原子)和(b)截面的HR-TEM照片及EDS图[82]

Fig. 6 Monolithically band-engineered WSe2-MoS2 p-n heterojunction[82] (a) Schematic illustration of the vertical WSe2-MoS2 device with the WOx layer, where pink, blue, green, purple and yellow balls represent W, O, Se, Mo and S, respectively; (b) Cross-sectional HR-TEM image and EDS elemental line profiles across the WOx/WSe2/MoS2 heterointerfaces

图7 Wadsley-Roth相晶体结构[85]

Fig. 7 Crystal structures of Wadsley-Roth phases[85] (a) Nb12WO33 (space group C2); (b) Nb14W3O44 (I4/m); (c) Nb16W5O55 (C2)

图8 优化后的不同气体分子在W18O49上的吸附模型(蓝球、紫球、红球、灰球、白球分别代表W、Co、O、C和H原子)[86]

Fig. 8 Optimized sadsorption model of different gas molecules on W18O49 with blue, purple, red, gray and white balls represent W, Co, O, C and H, respectively[86] (a, b) Adsorbed cobalt atom on the tungsten atom of NW (NW-Co); (c) Carbon monoxide molecule adsorbed on the NW-Co; (d) Methanol molecule adsorbed on the NW-Co; (e) Oxygen molecule adsorbed on the NW-Co; (f) Hydrogen peroxide molecule adsorbed on the NW-Co

图9 h-WO3(100)面不同的嵌入位点示意图(蓝球、红球、紫球分别代表W、O原子和阳离子)[90]

Fig. 9 Various intercalating sites corresponding to different distances to the h-WO3(100) surface with blue, red and purple balls representing W, O and cations, respectively[90]

图10 (WO3)n簇(n=2~12)最低能量结构及其亚稳态同分异构体(5b、 6b、10b), 其中蓝球、红球分别代表W和O原子[95]

Fig. 10 Lowest-energy structures of (WO3)n clusters (n=2-12) and several metastable isomers (labeled as 5b, 6b, 10b) with blue and red balls representing W and O, respectively[95]

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基于第一性原理计算的纳米氧化钨研究进展

First-principles Study on Nanoscale Tungsten Oxide: a Review

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