Unveiling the electronic, optical, and thermoelectrical properties of bulk and monolayer AlSiTe3 by first principles

GÜLER E., UĞUR Ş., GÜLER M., UĞUR G.

CHEMICAL PHYSICS, cilt.575, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 575
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.chemphys.2023.112068
  • Dergi Adı: CHEMICAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, INSPEC
  • Anahtar Kelimeler: 2D, AlSiTe3, Electronic, Optical, Thermoelectric
  • Gazi Üniversitesi Adresli: Evet

Özet

Several titled and unclarified physical features of bulk and monolayer AlSiTe3 were addressed by the first principles concept of density functional theory (DFT). Electronic band natures indicate direct semiconductor bandgaps of 1.24 eV for the bulk counterpart of AlSiTe3 and 1.41 eV in its monolayer structure. What's more, the optical results of both structures of AlSiTe3 suggest new substitute materials for high-dielectrics technology. Further, obtained photo conductivities of both counterparts imply handy materials for solar cell technology and efficient high-refractors for practical infrared (IR) purposes. In addition, both structures of AlSiTe3 can be counted as useful optic absorbers in ultraviolet (UV) appliances. Obtained Seebeck coefficients of 2270 & mu;V/K for bulk AlSiTe3 and 2200 & mu;V/K for its monolayer promotes the possible production of novel thermoelectric materials.