氧空穴导致二氧化钒低温相带隙变窄
发布时间：2018-09-12 15:17
【摘要】：具有一定能量的光照导致低温绝缘二氧化钒(VO_2)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VO_2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V—V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.
[Abstract]:Low temperature insulating vanadium oxide (VO_2) is transformed into insulator metal by illumination with certain energy. In this paper, the Heyd-Scuseria-Ernzerhof hybrid functional method based on density functional theory is used to study the non-magnetic M1 phase of VO_2 insulated at low temperature with oxygen hole. It is found that the lattice parameters of M1 containing oxygen hole are almost unchanged, but the long V-V bond length near oxygen hole becomes shorter. It is further found that although the band gap of pure non-magnetic M1 is 0.68 eV, the band gap of non-magnetic hole M1 with O _ 1 and O _ 2 positions is 0.23 eV and 0.20 eV, respectively, and the band gap of O _ 1 and O _ 2 positions is 0.15 eV, which explains the experimental results well.
【作者单位】： 江苏科技大学张家港校区;南京大学物理学院固体微结构国家实验室;
【基金】：国家自然科学基金批准号(批准号:U1332205,11274153,10974081,10979017) 江苏科技大学博士科研启动项目(批准号:JKD120114001)资助的课题~~
【分类号】：O51
[Abstract]:Low temperature insulating vanadium oxide (VO_2) is transformed into insulator metal by illumination with certain energy. In this paper, the Heyd-Scuseria-Ernzerhof hybrid functional method based on density functional theory is used to study the non-magnetic M1 phase of VO_2 insulated at low temperature with oxygen hole. It is found that the lattice parameters of M1 containing oxygen hole are almost unchanged, but the long V-V bond length near oxygen hole becomes shorter. It is further found that although the band gap of pure non-magnetic M1 is 0.68 eV, the band gap of non-magnetic hole M1 with O _ 1 and O _ 2 positions is 0.23 eV and 0.20 eV, respectively, and the band gap of O _ 1 and O _ 2 positions is 0.15 eV, which explains the experimental results well.
【作者单位】： 江苏科技大学张家港校区;南京大学物理学院固体微结构国家实验室;
【基金】：国家自然科学基金批准号(批准号:U1332205,11274153,10974081,10979017) 江苏科技大学博士科研启动项目(批准号:JKD120114001)资助的课题~~
【分类号】：O51
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