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The First-Principle Study on Wide-Gap Semiconductor Material CuYO2

The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$

Year:    2013

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

Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 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 CuYO2. The calculated results show that, the valence band of CuYO2 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 CuYO2 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 Γ point when the value of U is 2eV, which show +U method mainly correct the conduction band of CuYO2 so that improve the calculated value of band gap.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.051512.060312a

Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 169–175

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    7

Keywords:    CuYO2 band structure first-principle method.

Author Details

Zhi-Jie Fang Email

Man Mo Email

Ji-Zhen Zhu Email

Xiu-Yan Zhang Email

Zheng-Lin Li Email

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