First Principle Study of Electronic, Optical and Thermoelectric Properties of CuInS2 and CuInSe2

Indian Journal of Pure & Applied Physics

article

Laihnuna¹  Z Pachuau¹ 

[1] Department of Physics, Mizoram University

关键词: Seebeck coefficient;    DFT;    Absorption coefficient;   

DOI  :  10.56042/ijpap.v61i2.67985

来源: National Institute of Science Communication and Information Resources

【 摘 要 】

We report the bandgap, thermoelectric and optical properties of CuInS2 and CuInSe2 ternary chalcopyrite compoundsbased on DFT calculations. Our calculations shows that both CuInS2 and CuInse2 have a direct bandgap which were at theΓ-points. The computed bandgap were 1.35 and 0.85 eV for CuInS2 and CuInSe2. The optical properties analysis shows thatthe fundamental edge of absorption arise at 0.82 eV and 0.35 eV along the perpendicular and parallel polarization forCuIns2, while it arise at 0.13 eV and 0.16 eV along the perpendicular and parallel polarization for CuInSe2. The staticdielectric 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 CuInS2 and CuInSe2. These compounds show low reflectivityand high absorption in the visible region. Both compounds have high electrical conductivity and Seebeck coefficient,making them promising candidates for thermoelectric devices.

【 授权许可】

Unknown