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HgSnP2 is mechanically and thermodynamically stable due to its highest absorption coefficient. In this work, we performed first principle calculation such as structural, optoelectronic properties of HgSnP2 within density functional theory (DFT) using WIEN2k code. Structural and electronic properties were obtained through modified Becke-Johnson (mBJ) potential. We reported band gap for HgSnP2 is 0.54 eV from density functional calculation, which shows its usefulness in the lower layer of multi-junction solar cells. We plotted absorption spectra which gives the high IAC value 201.48 (×104 eV/cm) and exhibit lower reflection value of HgSnP2 also reveals partial isotropic nature of compound. [ABSTRACT FROM AUTHOR]

This investigation depicts an elaborated analysis of optical, structural and electronic properties based on the first-principles method. It is carried out on WIEN2k-a density functional theory tool. BaCu2S2 compound is utilized for the optoelectronic investigation. We used the optimized parameters to yield our results using the Perdew Burke Ernzerhoff exchange-correlation functional. The bandgap obtained is 1.09 eV using modified Becke-Johnson potential. The electronic structure is explained through DOS and bandstructure plot. The dielectric tensor, absorption coefficient, reflection along with refraction value calculation frames the optical property analysing the details of the system. [ABSTRACT FROM AUTHOR]

In this paper, we determined the structural and optoelectronic properties of BeSiN2 chalcopyrite to explore its role in a photovoltaic material. The structural, optical and electronic properties of BeSiN2 are determined by using DFT approach which is based on the Wien2k code. The first principle method has been executed by considering Tran-Blaha modified Becke Johnson potential approximation (TB-mBJ). The BeSiN2 electronic properties are determined by analysing its band structure and density of states. Our results predict that the BeSiN2 exhibits direct band gap nature with 3.583 eV value. The optical properties of BeSiN2 are explained through some parameters like dielectric function, absorption coefficient, reflectivity and refraction. [ABSTRACT FROM AUTHOR]

A solution to low cost electricity has been provided by the innovation of Thin-film flexible photovoltaics or solar cells which include a wide variety of organic, inorganic and organic–inorganic solar cells laid over substrates that are flexible and offer high-throughput technologies. The highest efficiencies are exhibited by CIGS among all thin-film PV devices. Thus justifying it to be present as the most appropriate and optimal thin film PV material with an efficiency of 18.8 %. Ternary chalcopyrite compounds (CuGaSe2, CuInS2, CuInSe2, CuAlSe2) offer large optical absorption coefficient and act as an absorber in thin films solar cells. In this paper we have presented a Density Functional Theory calculation of Al-doped CuInSe2 thin film of vacuum size 10 Å offering a bandgap nearby to the bulk CuInSe2 thus stating its apt configuration. The analysis of electronic and optical properties of this system is deduced by Trans-Blaha Modified Becke Johnson (TB-mBJ) functional and the bandgap is observed to be 1.02 eV. By increasing the amount of Al in the system we can increase the bandgap to its suitable range of solar spectrum thus define the usage of this thin film in optoelectronic applications. [ABSTRACT FROM AUTHOR]

This investigation depicts an elaborated analysis of optical, structural and electronic properties based on the first-principles method. It is carried out on WIEN2k-a density functional theory tool. BaCu2S2 compound is utilized for the optoelectronic investigation. We used the optimized parameters to yield our results using the Perdew Burke Ernzerhoff exchange-correlation functional. The bandgap obtained is 1.09 eV using modified Becke-Johnson potential. The electronic structure is explained through DOS and bandstructure plot. The dielectric tensor, absorption coefficient, reflection along with refraction value calculation frames the optical property analysing the details of the system. [ABSTRACT FROM AUTHOR]

The first principle investigation of ZnGeAs2 has been performed using most accurate Tran-Blaha modified Becke Johnson (TB-mBJ) exchange potential. The available exchange potential is a full potential linear augmented wave (FP-LAPW) method based on density functional calculations. Band gap reported in present calculation indicates direct nature of 1.18 eV magnitude. To deduce optical behavior, properties such as imaginary component of dielectric tensor, reflectivity, refractivity and integrated absorption coefficient are computed using WIEN2k package. Optical spectra's component i.e. parallel and perpendicular are observed to be nearly coinciding with each other. This clearly indicates isotropic nature of the material. The present band gap scale and optical response recorded for the material indicates active utilization of these compounds in optoelectronic and other photovoltaic applications. [ABSTRACT FROM AUTHOR]