Volume 4, Issue 2
The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$

Zhi-Jie Fang, Man Mo, Ji-Zhen Zhu, Xiu-Yan Zhang & Zheng-Lin Li

J. At. Mol. Sci., 4 (2013), pp. 169-175.

Published online: 2013-04

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  • Abstract

Using the first-principle method within the generalized gradient approximation, this paper studies the bands structure, structural parameters, and state densities of wide-gap semiconductor material $CuYO_2.$ The calculated results show that, the valence band of $CuYO_2$ mainly compose of $3d$ of $Cu,$ and $2p$ of $O;$ while the conduction band mainly compose of $3d$ of $Y.$ Through the $+U$ correction, with the increasing of the value of $U,$ the conduction band and valence band of $CuYO_2$ become split, the peak of $3d$ of $Y$ move towards high energy area, which induce to the enlarge of conduction band area and band gap; in addition, the minimum of conduction band is transfer $L$ point into $\Gamma$ point when the value of $U$ is 2eV, which show $+U$ method mainly correct the conduction band of $CuYO_2$ so that improve the calculated value of band gap.

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COPYRIGHT: © Global Science Press

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59545980@qq.com (Zheng-Lin Li)

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@Article{JAMS-4-169, author = {Fang , Zhi-JieMo , ManZhu , Ji-ZhenZhang , Xiu-Yan and Li , Zheng-Lin}, title = {The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2013}, volume = {4}, number = {2}, pages = {169--175}, abstract = {

Using the first-principle method within the generalized gradient approximation, this paper studies the bands structure, structural parameters, and state densities of wide-gap semiconductor material $CuYO_2.$ The calculated results show that, the valence band of $CuYO_2$ mainly compose of $3d$ of $Cu,$ and $2p$ of $O;$ while the conduction band mainly compose of $3d$ of $Y.$ Through the $+U$ correction, with the increasing of the value of $U,$ the conduction band and valence band of $CuYO_2$ become split, the peak of $3d$ of $Y$ move towards high energy area, which induce to the enlarge of conduction band area and band gap; in addition, the minimum of conduction band is transfer $L$ point into $\Gamma$ point when the value of $U$ is 2eV, which show $+U$ method mainly correct the conduction band of $CuYO_2$ so that improve the calculated value of band gap.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.051512.060312a}, url = {http://global-sci.org/intro/article_detail/jams/8245.html} }
TY - JOUR T1 - The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$ AU - Fang , Zhi-Jie AU - Mo , Man AU - Zhu , Ji-Zhen AU - Zhang , Xiu-Yan AU - Li , Zheng-Lin JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 169 EP - 175 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.051512.060312a UR - https://global-sci.org/intro/article_detail/jams/8245.html KW - $CuYO_2$, band structure, first-principle method. AB -

Using the first-principle method within the generalized gradient approximation, this paper studies the bands structure, structural parameters, and state densities of wide-gap semiconductor material $CuYO_2.$ The calculated results show that, the valence band of $CuYO_2$ mainly compose of $3d$ of $Cu,$ and $2p$ of $O;$ while the conduction band mainly compose of $3d$ of $Y.$ Through the $+U$ correction, with the increasing of the value of $U,$ the conduction band and valence band of $CuYO_2$ become split, the peak of $3d$ of $Y$ move towards high energy area, which induce to the enlarge of conduction band area and band gap; in addition, the minimum of conduction band is transfer $L$ point into $\Gamma$ point when the value of $U$ is 2eV, which show $+U$ method mainly correct the conduction band of $CuYO_2$ so that improve the calculated value of band gap.

Zhi-Jie Fang, Man Mo, Ji-Zhen Zhu, Xiu-Yan Zhang & Zheng-Lin Li. (2020). The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$. Journal of Atomic and Molecular Sciences. 4 (2). 169-175. doi:10.4208/jams.051512.060312a
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