First principles investigations of the electronic, elastic, mechanical, anisotropic, optical, and thermoelectric performance of monoclinic SiGe semiconductors

GÜLER E., GÜLER M., UĞUR Ş., UĞUR G.

International Journal of Modern Physics B, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1142/s0217979224503557
  • Dergi Adı: International Journal of Modern Physics B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, INSPEC, Metadex, zbMATH, Civil Engineering Abstracts
  • Anahtar Kelimeler: elastic, mechanical, optical, SiGe, thermoelectric
  • Ankara Hacı Bayram Veli Üniversitesi Adresli: Evet

Özet

Since crystal structure dictates the resultant physical properties of materials, titled physical features of the P21 monoclinic SiGe semiconductors, which are still unclear, have been revealed by density functional theory (DFT). The electronic band gap value with 0.49 eV was found to be in the order of previously published cubic and hexagonal closed-packed SiGe semiconductors. Surprisingly, P21 monoclinic SiGe has a room temperature Seebeck coefficient of 1500 μV/K which is higher than the reported data of both cubic and hexagonal SiGe alloys. Further, the mechanically stable P21 monoclinic phase of the SiGe displays a brittle mechanical character with clear elastic anisotropy has also been deduced. The P21 monoclinic phase of the SiGe can be also considered a good high-dielectric material and beneficial for practical applications of IR or UV goals due to its high refractive index.