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다차원 탄소재료 연구단
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Structural, elastic, electronic, bonding, and optical properties of BeAZ2 (A = Si, Ge, Sn; Z = P, As) chalcopyrites

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Title
Structural, elastic, electronic, bonding, and optical properties of BeAZ<inf>2</inf> (A = Si, Ge, Sn; Z = P, As) chalcopyrites
Author(s)
Shah Fahad; G. Murtaza; T. Ouahrani; R. Khenata; Masood Yousaf; S.Bin Omran; Saleh Mohammad
Publication Date
2015-10
Journal
JOURNAL OF ALLOYS AND COMPOUNDS, v.646, no., pp.211 - 222
Publisher
ELSEVIER SCIENCE SA
Abstract
A first principles density functional theory (DFT) technique is used to study the structural, chemical bonding, electronic and optical properties of BeAZ2 (A = Si, Ge, Sn; Z = P, As) chalcopyrite materials. The calculated parameters are in good agreement with the available experimental results. The lattice constants and the equilibrium volume increased as we moved from Si to Ge to Sn, whereas the c/a and internal parameters u decreased by shifting the cation from P to As. These compounds are elastically stable. An investigation of the band gap using the WC-GGA, EV-GGA, PBE-GGA and mBJ-metaGGA potentials suggested that BeSiP2 and BeSiAs2 are direct band gap compounds, whereas BeGeP2, BeGeAs2, BeSnP2, BeSnAs2 are indirect band gap compounds. The energy band gaps decreased by changing B from Si to Sn and increased by changing the anion C from P to As. The bonding among the cations and anions is primarily ionic. In the optical properties, the real and imaginary parts of the dielectric functions, reflectivity and optical conductivity have been studied over a wide energy range. © 2015 Elsevier B.V. All rights reserved
URI
https://pr.ibs.re.kr/handle/8788114/1856
ISSN
0925-8388
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > Journal Papers (저널논문)
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