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First-principles calculations of antimony sulphide Sb2S3

Radzwan, Afiq and Ahmed, Rashid and Shaari, Amiruddin and Lawal, Abdullahi and Ying Xuan, Ng. (2017) First-principles calculations of antimony sulphide Sb2S3. Malaysian Journal of Fundamental and Applied Sciences, 13 (3). pp. 285-289. ISSN 2289-5981


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The structural, electronic and optical properties of Sb2S3 have been investigated using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Electronic properties calculations were performed with and without taken into account the effects of spin-orbit coupling (SOC) . From our results we found that structural properties,density of states and band structure are in good agreement with experimental results.The effects of SOC and relativistic on electronic properties were found to be negligible. However, optical properties, namely, imaginary and real parts of dielectric function, reflectivity, absorption coefficient, refractive index, extinction coefficient and energy loss function were calculated and analyized.Optical gap of 1.61 eV proves that Sb2S3 metal chalcogenides is a promising material for solar cell device.

Item Type:Article
Uncontrolled Keywords:density functional theory,LAPW, antimony sulphide
Subjects:Q Science > QC Physics
ID Code:81296
Deposited By: Narimah Nawil
Deposited On:04 Aug 2019 03:34
Last Modified:04 Aug 2019 03:34

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