ArticleNanomaterials (Basel, Switzerland)2025
Systematic Simulations of Structural Stability, Phonon Dispersions, and Thermal Expansion in Zinc-Blende ZnO.
Article in Nanomaterials (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Density functional theory study of mechanical, thermal, and thermodynamic properties of zinc-blende CdS and CdSe.Scientific reports · 2025Article
- Atypical Pressure Dependent Structural Phonon and Thermodynamic Characteristics of Zinc Blende BeO.Materials (Basel, Switzerland) · 2025Article
- Dynamical Characteristics of Isolated Donors, Acceptors, and Complex Defect Centers in Novel ZnO.Nanomaterials (Basel, Switzerland) · 2025Article
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2 authors.
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Abstract
Zinc oxide (ZnO) has recently gained considerable attention due to its exceptional properties, including higher electron mobility, good thermal conductivity, high breakdown voltage, and a relatively large exciton-binding energy. These characteristics helped engineers to develop low dimensional heterostructures (LDHs)-based advanced flexible/transparent nanoelectronics, which were then integrated into thermal management systems. Coefficients of thermal expansion αT, phonon dispersions ωj(q→), and Grüneisen parameters γjq→ can play important roles in evaluating the suitability of materials in such devices. By adopting a realistic rigid-ion model in the quasi-harmonic approximation, this work aims to report the results of a methodical study to comprehend the structural, lattice dynamical, and thermodynamic behavior of zinc-blende (zb) ZnO. Systematic calculations of ωj(q→), γjq→, and αT have indicated negative thermal expansion (NTE) at low T. Soft transverse acoustic shear mode gammas γTA at critical points offered major contributions to NTE. Our results of ωj(q→) at ambient pressure compare reasonably well with Raman scattering spectroscopy measurements and first-principles calculations. By adjusting the layers of materials with positive and negative thermal expansion, it is possible to create LDHs with near-zero αT. Such a nanostructure might experience a minimal dimensional change with T fluctuations, making it ideal for devices where precise dimensional stability is crucial.
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