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<p><strong>First Principle Study of Electronic, Optical and Thermoelectric Properties of CuInS<sub>2</sub> and CuInSe<sub>2</sub> </strong></p>

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Title Statement <p><strong>First Principle Study of Electronic, Optical and Thermoelectric Properties of CuInS<sub>2</sub> and CuInSe<sub>2</sub> </strong></p>
 
Added Entry - Uncontrolled Name Laihnuna; Mizoram University
Pachuau, Z ; Mizoram University
 
Uncontrolled Index Term Condensed Matter Physics, Electronic Structure Optical Properties, Thermoelectric Properties
Seebeck coefficient; DFT; Absorption coefficient
 
Summary, etc. <p>We report the bandgap, thermoelectric and optical properties of CuInS<sub>2</sub> and CuInSe<sub>2</sub> ternary chalcopyrite compounds based on DFT calculations. Our calculations shows that both CuInS<sub>2</sub> and CuInse<sub>2</sub> have a direct bandgap which were at the Γ-points. The computed bandgap were 1.35 and 0.85 eV for CuInS<sub>2</sub> and CuInSe<sub>2</sub>. The optical properties analysis shows that the fundamental edge of absorption arise at 0.82 eV and 0.35 eV along the perpendicular and parallel polarization for CuIns<sub>2</sub>, while it arise at 0.13 eV and 0.16 eV along the perpendicular and parallel polarization for CuInSe<sub>2</sub>. The static dielectric constant, static refractive index and birefringence were then calculated. The calculated birefringence was negative, which meets the non-critical phase matching (NCPM) requirement, which is beneficial for high-performing laser systems. The optical absorption threshold lies at 1.4, and 0.83 eV for CuInS<sub>2</sub> and CuInSe<sub>2</sub>. These compounds shows low reflectivity and high absorption in the visible region. Both compounds have high electrical conductivity and Seebeck coefficient, making them promising candidates for thermoelectric devices.</p>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2023-02-02 14:57:38
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/67985
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 61, ##issue.no## 2 (2023): Indian Journal of Pure & Applied Physics
 
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