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author:

Sa, R. (Sa, R..) [1] | Zha, W. (Zha, W..) [2] | Liu, D. (Liu, D..) [3]

Indexed by:

Scopus

Abstract:

In this work, the structural, mechanical, electronic and optical properties of Be3X2 (X = N, P, As) were studied using first-principles calculations. Structural parameters of Be3N2 and Be3P2 agree well with their experimental values. The calculated band gap of Be3N2 is in good agreement with the available experimental value. Moreover, the calculated results show that three compounds are found to have direct band gaps. The band gaps of Be3P2 and Be3As2 are 1.12 and 0.92 eV, respectively, which are potential candidate materials for solar absorber applications. Moreover, the band gap of Be3P2 can be tuned from 0.70 to 1.40 eV by applying the hydrostatic strain. Be3P2 and Be3As2 exhibit strong and wide optical absorption in the light spectrum. The elastic constants and moduli were studied for the first time, and the results imply that all compounds are brittle materials. Our work is helpful to explore potential materials for applications in optoelectronic devices. © 2020 Elsevier Ltd

Keyword:

Band gap; Be3X2; Elastic constants; Optical properties; Strain

Community:

  • [ 1 ] [Sa, R.]Institute of Oceanography, Fujian Provincial Key Laboratory of Information Processing and Intelligent Control, Minjiang University, Fuzhou, 350108, China
  • [ 2 ] [Zha, W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 3 ] [Liu, D.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China

Reprint 's Address:

  • [Liu, D.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of SciencesChina

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Source :

Journal of Physics and Chemistry of Solids

ISSN: 0022-3697

Year: 2020

Volume: 145

3 . 9 9 5

JCR@2020

4 . 3 0 0

JCR@2023

ESI HC Threshold:115

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 5

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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