氧空穴导致二氧化钒低温相带隙变窄

顾艳妮; 吴小山

doi:10.7498/aps.66.163102

摘要

具有一定能量的光照导致低温绝缘二氧化钒（VO2）发生绝缘体金属转变.本文通过密度泛函理论的Heyd-Scuseria-Ernzerhof杂化泛函方法对含氧空穴的低温绝缘VO2非磁M1相进行第一性原理研究.研究发现，含氧空穴的M1的晶格参数几乎不变，但氧空穴附近的长的VV键长却变短了.进一步研究发现，尽管纯的非磁M1的带隙是0.68 eV，但含O1和O2位的氧空穴非磁M1带隙分别为0.23 eV和0.20 eV，同时含有O1和O2位氧空穴非磁M1带隙为0.15 eV，这很好地解释了实验结果.

关键词:

Abstract

Switching of vanadium dioxide (VO2) from low-temperature insulating phase to high-temperature rutile phase can be induced by photons with a certain energy. Photoinduced insulator-metal transition is found experimentally in VO2 polycrystalline film by photos with energy even below 0.67 eV. However, insulator-metal transition in single crystal can only be induced when photo energyis above 0.67 eV. In order to understand these experimental phenomena, we make a first-principle study on low-temperature non-magnetic M1 phase of VO2 with oxygen vacancy by density functional theory calculations based on the Heyd-Scuseria-Ernzerhof screened hybrid functional. According to symmetry, M1 phase has two kinds of different oxygen vacancies, O1 and O2 vacancies. Calculations are made on structures and electronic properties of nonmagnetic M1 phases with O1 and O2 vacancies, respectively. The present theoretical results show that neither the short vanadium-vanadium (VV) bond length near O1 or O2 vacancy nor the lattice parameters almost change but the long VV bond length near O1 or O2 vacancy decreases due to the oxygen vacancy. The long VV bond lengths near O1 and O2 vacancies are about 2.80 and 2.95 , respectively, but the long VV bond length is 3.17 in pure M1. The insulating band gap is opened between V 3d bands, and hybridization happens between V 3d and O 2p orbitals. Furthermore, the present theoretical results demonstrate that the band gap of pure nonmagnetic M1 is 0.68 eV while M1 with O1 vacancy, O2 vacancy, and two oxygen vacancies including O1 and O2, have band gaps of 0.23 eV, 0.20 eV, and 0.15 eV, respectively. The band gap decreases probably because oxygen vacancy results in the decease of the long VV bond length near it. The present results can explain the experimental results well.

Keywords:

作者及机构信息

顾艳妮^1,2,
吴小山²

1.
江苏科技大学张家港校区, 张家港 215600;

2.
南京大学物理学院, 固体微结构国家实验室, 南京 210093

通信作者: 吴小山, xswu@nju.edu.cn

基金项目: 国家自然科学基金批准号（批准号：U1332205，11274153，10974081，10979017）和江苏科技大学博士科研启动项目（批准号：JKD120114001）资助的课题.

Authors and contacts

Gu Yan-Ni^1,2,
Wu Xiao-Shan²

1.
Zhangjiagang Campus, Jiangsu University of Science and Technology, Zhangjiagang 215600, China;

2.
Laboratory of Solid State Microstructures and School of Physics, Nanjing University, Nanjing 210093, China

Corresponding author: Wu Xiao-Shan, xswu@nju.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. U1332205, 11274153, 10974081, 10979017) and the Doctoral Research Project of JUST (Nos. JKD120114001).

参考文献

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施引文献

[1]	Morin F J 1959 Phys. Rev. Lett. 3 34
[2]	Atkin J M, Berweger S, Chavez E K, Raschke M B, Cao J, Fan W, Wu J 2012 Phys. Rev. B 85 020101(R)
[3]	Cavalleri A, Rini M, Chong H H W, Fourmaux S, Glover T E, Heimann P A, Kieffer J C, Schoenlein R W 2005 Phys. Rev. Lett. 95 067405
[4]	Liu L, Cao F, Yao T, Xu Y, Zhou M, Qu B, Pan B, Wu C, Wei S, Xie Y 2012 New J. Chem. 36 619
[5]	Yang H W, Sohn J I, Yang J H, Jang J E 2015 Eur. Lett. 109 27004
[6]	Asayesh-ardakani H, Yao W, Nie A, Marley P M, Braham E, Klie R F, Banerjee R, Shahbazian-Yassar S 2017 Appl. Phys. Lett. 110 053107
[7]	Kim H, Slusar T V, Wulferding D, Yang I, Cho J, Lee M, Choi H C, Jeong Y H, Kim H T, Kim J 2016 Appl. Phys. Lett. 109 233104
[8]	Huffman T J, Hendriks C, Walter E J, Yoon J, Ju H, Smith R, Carr G L, Krakauer H, Qazilbash M M 2017 Phys. Rev. B 95 075125
[9]	Chen Y, Zhang S, Ke F, Ko C, Lee S, Liu K, Chen B, Ager J W, Jeanloz R, Eyert V, Wu J 2017 Nano Lett. 17 2512
[10]	Laverock J, Kittiwatanakul S, Zakharov A, Niu Y, Chen B, Wolf S A, Lu J W, Smith K E 2014 Phys. Rev. Lett. 113 216401
[11]	Morrison V R, Chatelain R P, Tiwari K L, Hendaoui A, Bruhacs A, Chaker M, Siwick B J 2014 Science 346 445
[12]	Wegkamp D, Herzog M, Xian L, Gatti M, P Cudazzo, McGahan C L, Marvel R E, Haglund R F, Rubio A, Wolf M, Stähler J 2014 Phys. Rev. Lett. 113 216401
[13]	Xu S, Shen X, Hallman K A, Haglund R F, Pantelides S T 2017 Phys. Rev. B 95 125105
[14]	Luo M H, Xu M J, Huang Q W, Li P, He Y B 2016 Acta Phys. Sin. 65 047201 (in Chinese)[罗明海, 徐马记, 黄其伟, 李派, 何云斌2016 65 047201]
[15]	Zheng H, Wagner L K 2015 Phys. Rev. Lett. 114 176401
[16]	Mazza G, Amaricci A, Capone M, Fabrizio M 2016 Phys. Rev. Lett. 117 176401
[17]	Gatti M, Panaccione G, Reining L 2015 Phys. Rev. Lett. 114 116402
[18]	Brito W H, Aguiar M C O, Haule K, Kotliar G 2016 Phys. Rev. Lett. 117 056402
[19]	Shen N, Dong B, Cao C, Chen Z, Liu J 2016 Phys. Chem. Chem. Phys. 18 28010
[20]	Lu J, Liu H, Deng S, Zheng M, Wang Y 2014 Nanoscale 6 7619
[21]	Lei D Y, Appavoo K, Ligmajer F, Sonnefraud Y 2015 ACS Photon. 2 1306
[22]	Fan L, Chen Y, Liu Q, Chen S, Zhu L, Meng Q, Wang B, Zhang Q, Ren H, Zou C 2016 ACS Appl. Mater. Interfaces 8 32971
[23]	Sun G, Cao X, Zhou H, Bao S, Jin P 2017 Sol. Energy Mater. Sol. Cells 159 553
[24]	Zhang D, Zhu M, Liu Y, Yang K, Liang G 2016 J. Alloys Compd. 659 198
[25]	Ito K, Nishikawa K, Iizuka H 2016 Appl. Phys. Lett. 108 053507
[26]	Coy H, Cabrera R, Sepúlveda N, Fernández F E, Coy H, Cabrera R, Sepúlveda N, Fernández F E 2010 J. Appl. Phys. 108 113115
[27]	Wei J, Wang Z, Chen W, Cobden D H 2009 Nat. Nanotechnol. 4 420
[28]	Rini M, Hao Z, Schoenlein R W, Giannetti C, Parmigiani F, Fourmaux S, Kieffer J C, Fujimori A, Onoda M, Wall S, Cavalleri A 2008 Appl. Phys. Lett. 92 181904
[29]	Koethe T C, Hu Z, Haverkort M W, Schßler-Langeheine C, Venturini F, Brookes N B, Tjernberg O, Reichelt W, Hsieh H H, Lin H J, Chen C T, Tjeng L H 2006 Phys. Rev. Lett. 97 116402
[30]	Heyd J, Scuseria G E, Ernzerhof M 2003 J. Chem. Phys. 118 8207
[31]	Heyd J, Scuseria G E, Ernzerhof M 2006 J. Chem. Phys. 124 219906
[32]	Yan X, Li Y, Zhao J, Li Y, Bai G, Zhu S 2016 Appl. Phys. Lett. 108 033108
[33]	Moser S, Moreschini L, Jaćimović J, Barišić O S, Berger H, Magrez A, Chang Y J, Kim K S, Bostwick A, Rotenberg E, Forró L, Grioni M 2013 Phys. Rev. Lett. 110 196403
[34]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[35]	Andersson G, Parck C, Ulfvarson U, Stenhagen E, Thorell B 1956 Acta Chem. Scand. 10 623
[36]	Eyert V 2011 Phys. Rev. Lett. 107 16401

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