Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

Xiong, D. P.; Zhou, S. L.; He, M.; Wang, Q.; Zhang, W.; Feng, Z. Y.

doi:10.2478/msp-2020-0072

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Artykuł - szczegóły

Czasopismo

Materials Science Poland

2020 | Vol. 38, No. 4 | 629--636

Tytuł artykułu

Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

Autorzy

Xiong, D. P. , Zhou, S. L. , He, M. , Wang, Q. , Zhang, W. , Feng, Z. Y.

Wybrane pełne teksty z tego czasopisma

Warianty tytułu

Języki publikacji

Abstrakty

The structural, electronic and optical properties of Be_xZn_1−xO alloys were studied using the density functional theory and Hubbard-U method. U_o,p = 10.2 eV for O 2p and U_Zn,d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For Be_xZ_n1−xO alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for Be_xZ_n1−xO alloys with the incident photon energy ranging from 0 eV to 30 eV.

Słowa kluczowe

BeZnO alloys DFT + U electronic property

Wydawca

Czasopismo

Materials Science Poland

Rocznik

2020

Tom

Vol. 38, No. 4

Strony

629--636

Opis fizyczny

Bibliogr. 41 poz., rys.

Twórcy

autor

Xiong, D. P.

School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou, 510006, China, depingxiong@gdut.edu.cn

autor

Zhou, S. L.

College of Information Engineering, Zhejiang University of Technology, Hangzhou 310023, China, zhoushl@zjut.edu.cn

autor

He, M.

School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou, 510006, China

autor

Wang, Q.

School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou, 510006, China

autor

Zhang, W.

School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou, 510006, China

autor

Feng, Z. Y.

School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou, 510006, China

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2021).

Typ dokumentu

Bibliografia

Identyfikatory

DOI

10.2478/msp-2020-0072

Identyfikator YADDA

bwmeta1.element.baztech-9fb85d6a-05db-474d-b408-087779ccd480