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RISS 인기검색어
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- 저자 : Bahmad L. (검색결과 2 건)
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Selmani Y.,Labrim H.,Bahmad L. 한국세라믹학회 2024 한국세라믹학회지 Vol.61 No.1
The structural, electronic, optical and thermoelectric properties of inorganic CsSnCl3 and organic–inorganic CH3NH3SnCl3 cubic perovskites have been calculated using first-principles calculations. Structural properties were studied using the generalized gradient approximation (GGA) of the Perdew Burke Ernzerhof (PBE) function. Electronic calculations such as density of states (DOS) and band structures (BS) reveal that inorganic CsSnCl3 and organic–inorganic CH3NH3SnCl3 perovskites exhibit direct band gaps of 1.15 eV and 1.98 eV, respectively. The results of optical properties such as optical absorption show that the studied materials have high light absorption in the visible region. In addition, the effects of temperature on thermoelectric parameters such as Seebeck coefficient, electronic figure of merit, electrical and electronic thermal conductivities, power factor and figure of merit were calculated and discussed. This theoretical study of electronic, optical and thermoelectric properties could make inorganic CsSnCl3 and organic–inorganic CH3NH3SnCl3 perovskite materials potential candidates for optoelectronic applications energy conversion technologies.
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Study of the solar perovskites: XZnF3 (X = Ag, Li or Na) by DFT and TDDFT methods
Idrissi S.,Mounkachi O.,Bahmad L.,Benyoussef A. 한국세라믹학회 2023 한국세라믹학회지 Vol.60 No.2
In this work, we have applied the density functional theory (DFT) and time-dependent density-functional theory (TDDFT) to study and discuss the different properties of the inorganic perovskites XZnF3 (X = Ag, Li or Na). In fact, we have presented the structural, electronic and optical properties of the Halide Perovskite XZnF3 (X = Ag, Li or Na). Such materials are in great demand for solar cell uses. To conduct this study, we have applied the Quantum Espresso package using the two methods: GGA–PBE and GGA–PBESol. The different lattice parameter a (Å) values have been used to deduce the energy optimum of the perovskites XZnF3 (X = Ag, Li or Na). Besides, the total and partial density of states (DOS) and the band structure of these materials have been illustrated for the two situations: in the presence and the absence of the Spin Orbit Coupling (SOC) approximation. To complete this study, we have presented the optical properties of the XZnF3 (X = Ag, Li or Na) materials. In fact, such properties have been investigated when exploring the real and imaginary parts of the corresponding dielectric function. To reach this goal, we have applied the two approximations: the GGA–PBE and GGA–PBESOL. Our results reveal high transparency of the electromagnetic radiations in the energy range between (0.0 ħω) Ry and (0.25 ħω) Ry. A notable peak of the imaginary part, has been found at about (0.15 ħω) Ry for the studied materials, confirms the transition from the top of valence band to the bottom of conduction band.
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