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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 Be3N2 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 Be3N2 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.
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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 Discipline: PHYSICS;
ESI HC Threshold:115
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
WoS CC Cited Count: 5
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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