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Optical Properties of α-Se Revealed by ab initio Calculations
Density Functional Theory Electronic Structure Infrared Spectra Amorphous Semiconductors First Principles Theory Ab initio simulation Elemental Semiconductors
Detailed optical functions and optical properties of a α-monoclinic phase of Selenium α- Se are presented over a wide range of angular frequencies ωby first-principles calculations. An optical band gap of 2.05eV and a mobility gap of 2.17eV ±0.05 are observed in the present calculations. The imaginary part of the dielectric function has been obtained from the frequency dependent dielectric matrix and the use of the Kramers-Kronig (KK) relation allows us to determine the real part of the dielectric function. Optical functions and optical properties revealed the occurrence of a long range order in Se. For the first time, infrared and absorption spectra of monoclinic -Se were studied using the Kramers-Kronig (KK) relation by ab initio method. And lastly, detailed studies of other dielectric related optical constants such as reflectivity, transmission, reflection and absorption coefficients were also presented.
The Abdus Salam International Centre for Theoretical Physics - Strada Costiera 11-->
, I-34100 Trieste-->
- ITALY (Adebayo, Gboyega A.) Department of Physics, University of Agriculture - (UNAAB) PMB 2240 Abeokuta-->
- NIGERIA (Adebayo, Gboyega A.) NIGER (Adebayo, Gboyega A.) Department of Physics, Federal University of Technology - Owerri-->
- NIGERIA (Anusionwu, Bede C.)
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