Beryllium doping effects on structural, electronic, optical, and thermodynamic features of B3-type BexMg1-xO alloys
Radiation Physics and Chemistry, cilt.249, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 249
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.radphyschem.2026.114192
- Dergi Adı: Radiation Physics and Chemistry
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, EMBASE, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Band gap energy, BexMg1-xO, DFT, FP-LAPW, Ternary alloys
- Gazi Üniversitesi Adresli: Evet
Özet
The composition-dependent structural, electronic, optical, thermodynamic, and mechanical properties of zinc blende BexMg1-xO alloys were systematically investigated using first principles density functional theory calculations as employed in the Wien2k code. The calculated structural parameters exhibit nonlinear compositional dependence with increasing Be content, primarily due to lattice mismatch and bond-length distortion. The electronic band structures reveal that the indirect band gap is present only in BeO, whereas all other compositions exhibit direct band gap characteristics. Optical features, comprising absorption coefficient, reflectivity, and refractive index, shift toward higher photon energies with rising Be concentration, accompanied by a slight enhancement in magnitudes. In addition, the thermodynamic properties of Be0.5Mg0.5O confirm its thermal stability over diverse array of operating conditions. The calculated elastic and mechanical properties, including elastic constants and hardness, derived from the structural parameters indicate that BexMg1-xO ternary alloys possess an attractive combination of mechanical strength, flexibility, and thermal stability, making them promising candidates for advanced optoelectronic and high-performance mechanical applications.