用于热致变色节能箔的X掺杂（X = F、Cl、Br、I）VO₂纳米颗粒电子性质的理论研究

Theoretical Study of Electronic Properties of X-Doped (X = F, Cl, Br, I) VO2 Nanoparticles for Thermochromic Energy-Saving Foils.

作者信息

Ren Qinghua, Wan Jinyu, Gao Yanfeng

机构信息

Department of Chemistry, College of Sciences, and ‡School of Materials Science and Engineering, Shanghai University , 99 Shangda Road, Shanghai 200444, China.

出版信息

J Phys Chem A. 2014 Nov 20;118(46):11114-8. doi: 10.1021/jp5092448. Epub 2014 Nov 10.

DOI:10.1021/jp5092448

PMID:25353175

Abstract

First-principles density functional theory (DFT) electronic structure calculations were carried out for the model halogen-doped VO2 (M1 phase) to evaluate the effect of halogen (X = F, Cl, Br, I) doping on the band edges. The model structures of X-doped VO2 with X at V site or O site were constructed on the basis of 96-atom 2 × 2 × 2 supercell of monoclinic M1 phase of VO2. Our results showed that the band gap Eg2 for Cl-doped VO2 at O1 site (0.51 eV) is smaller than that of F-doped VO2 at O1 site (0.61 eV) and that of pure VO2 (0.78 eV). We also investigated the substitution of chlorine, bromine, and iodine for vanadium in VO2, where the band gaps Eg2 are 0.40, 0.45, and 0.37 eV for Cl-, Br-, and I-doped VO2 at V site, respectively. The Cl-doped VO2 at V site is the best one for achieving good VO2 thermochromic energy-saving foils.

摘要

采用第一性原理密度泛函理论（DFT）对模型卤掺杂VO₂（M1相）进行电子结构计算，以评估卤素（X = F、Cl、Br、I）掺杂对能带边缘的影响。基于VO₂单斜M1相的96原子2×2×2超胞，构建了X位于V位或O位的X掺杂VO₂模型结构。我们的结果表明，O1位Cl掺杂VO₂的带隙Eg2（0.51 eV）小于O1位F掺杂VO₂的带隙（0.61 eV）以及纯VO₂的带隙（0.78 eV）。我们还研究了VO₂中用氯、溴和碘替代钒的情况，其中V位Cl、Br和I掺杂VO₂的带隙Eg2分别为0.40、0.45和0.37 eV。V位Cl掺杂VO₂是制备性能良好的VO₂热致变色节能薄膜的最佳选择。