Composition-Dependent Structural, Phonon, and Thermodynamical Characteristics of Zinc-Blende BeZnO
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materials-18-03101.pdf
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3.77 MB
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Adobe PDF
Checksum (MD5)
446675a73f0f18eaccc3671fb93a7a15
Author(s)
Talwar, Devki N.
Becla, Piotr
Date Issued
July 1, 2025
Journal
Materials
Publisher
Multidisciplinary Digital Publishing Institute
Citation
Talwar, D.N.; Becla, P. Composition-Dependent Structural, Phonon, and Thermodynamical Characteristics of Zinc-Blende BeZnO. Materials 2025, 18, 3101.
Version
Final published version
Abstract
Both ZnO and BeO semiconductors crystallize in the hexagonal wurtzite (wz), cubic rock salt (rs), and zinc-blende (zb) phases, depending upon their growth conditions. Low-dimensional heterostructures ZnO/BexZn1-xO and BexZn1-xO ternary alloy-based devices have recently gained substantial interest to design/improve the operations of highly efficient and flexible nano- and micro-electronics. Attempts are being made to engineer different electronic devices to cover light emission over a wide range of wavelengths to meet the growing industrial needs in photonics, energy harvesting, and biomedical applications. For zb materials, both experimental and theoretical studies of lattice dynamics ωj(q→)
have played crucial roles for understanding their optical and electronic properties. Except for zb ZnO, inelastic neutron scattering measurement of ωj(q→)
for BeO is still lacking. For the BexZn1-xO ternary alloys, no experimental and/or theoretical studies exist for comprehending their structural, vibrational, and thermodynamical traits (e.g., Debye temperature ΘD(T);
specific heat Cv(T))
. By adopting a realistic rigid-ion model, we have meticulously simulated the results of lattice dynamics, and thermodynamic properties for both the binary zb ZnO, BeO and ternary BexZn1-xO alloys. The theoretical results are compared/contrasted against the limited experimental data and/or ab initio calculations. We strongly feel that the phonon/thermodynamic features reported here will encourage spectroscopists to perform similar measurements and check our theoretical conjectures.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Creative Commons Attribution
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DOI of Published Version
http://dx.doi.org/10.3390/ma18133101
