Composition-Dependent Structural, Phonon, and Thermodynamical Characteristics of Zinc-Blende BeZnO

Abstract

first_pagesettingsOrder Article Reprints Open AccessArticle Composition-Dependent Structural, Phonon, and Thermodynamical Characteristics of Zinc-Blende BeZnO by Devki N. Talwar 1,2,*ORCID andPiotr Becla 3 1 Department of Physics, University of North Florida, 1 UNF Drive, Jacksonville, FL 32224, USA 2 Department of Physics, Indiana University of Pennsylvania, 975 Oakland Avenue, 56 Weyandt Hall, Indiana, PA 15705, USA 3 Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA * Author to whom correspondence should be addressed. Materials 2025, 18(13), 3101; https://doi.org/10.3390/ma18133101 Submission received: 16 May 2025 / Revised: 9 June 2025 / Accepted: 16 June 2025 / Published: 1 July 2025 (This article belongs to the Special Issue Advanced Additive Manufacturing Processing of Ceramic Materials) Downloadkeyboard_arrow_down Browse Figures Versions Notes 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.