DFT study of optoelectronic spectra of barium cadmium chalcogenides (Ba2CdX3, X = S, Se and Te)

• Autorzy: Kumar Sachin , Kumar Naven , Yadav Kamna , Annveer , Singh R. P.

Identyfikatory

DOI

10.2478/msp-2019-0045

• Języki publikacji: EN

Abstrakty

EN

DFT analyses of electronic and optical spectra of barium cadmium chalcogenides (Ba₂CdX₃, X = S, Se, Te) have been carried out. The study of electronic spectra has been made in terms of band structure and density of states using full potential linear augmented plane wave plus local orbital method. Band structure calculations have been carried out under the approximations PBE-GGA, PBE-Sol, LDA and TB-mBJ. Band structures of these materials show that Ba₂CdS₃, Ba₂CdSe₃ and Ba₂CdTe₃ crystals possess a band gap less than 1 eV, underestimated relative to the experimental/theoretical literature values. Optical spectra of these chalcogenides have been analyzed in terms of real and imaginary parts of dielectric function, reflectivity, refractive index, extinction coefficient, absorption coefficient, optical conductivity and electron energy loss. Optical results show large anisotropy along different directions. These results provide a physical basis of barium cadmium chalcogenides for potential application in optoelectronic devices.

Słowa kluczowe

EN

semiconductors; electronic structure; optical properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2019
• Tom: Vol. 37, No. 3
• Strony: 417--425
• Opis fizyczny: Bibliogr. 32 poz., tab., rys.

Twórcy

autor

Kumar Sachin

• Department of Physics, M.M.H. College, Ghaziabad (C.C.S. University, Meerut-U.P.), India

autor

Kumar Naven

• Department of Physics, M.M.H. College, Ghaziabad (C.C.S. University, Meerut-U.P.), India

autor

Yadav Kamna

• Department of Physics, M.M.H. College, Ghaziabad (C.C.S. University, Meerut-U.P.), India

autor

Annveer

• Department of Physics, N.R.E.C. College Khurja (C.C.S. University, Meerut-U.P.), India

autor

Singh R. P.

• Department of Physics, S.S.V. College, Hapur (C.C.S. University, Meerut-U.P.), India

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Uwagi

PL

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).