Theoretical study of structural, electronic, optical, thermoelectric and photovoltaic properties of chalcopyrite semiconductors AgGaTe2 and AgGaSe2 compounds for photocatalytic CO2 reduction
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Abstract
We present a first principles investigation of structural, electronic, optical, thermoelectric, and photovoltaic properties of the chalcopyrite AgGaTe2 and AgGaSe2 compounds, using the full potential linearized augmented plane wave method, as part of the density functional theory. The calculated lattice parameters are in good agreement with the experimental and theoretical values. The band gaps energies of the studied systems were determined using different exchange-correlation functionals such as GGA-PBEsol, EV-GGA, YS-PBE0, and TB-mBJ methods. It is found that both compounds are semiconductors with a direct band gap (Γ-Γ). This direct band gap means that AgGaTe2 and AgGaSe2 materials can be used in the optical and optoelectronic devices. In accordance with this, the photovoltaic efficiency of the semiconducting was investigated using Solar Cell Capacitance Simulator-1D software. The best efficiencies of 23.76% and 17.52% were obtained at a thickness of 2.2 μm for AgGaTe2 and AgGaSe2 compounds, respectively. The lattice thermal conductivities for both compounds are remarkably low, with values at 300 K of 0.033 and 0.013 W×m− 1×K− 1 for AgGaTe2 and AgGaSe2, respectively. In addition, we studied the thermoelectric properties at room temperature, using semi-classical Boltzmann transport theory. The positive values of the Seebeck coefficient for both compounds exceed their absolute negative values, indicating that AgGaTe2 and AgGaSe2 are p-type materials. The obtained values of figure of merit for AgGaTe2 and AgGaSe2 are 0.70 and 0.81, respectively. The calculated results reveal that both chalcopyrites are potential thermoelectric materials. The band-gap edge potentials for AgGaTe2 and AgGaSe2 are − 0.65 eV and − 0.635 eV, respectively, which are below the required potential of -0.61 eV for CO2 reduction to formic acid. This result means that AgGaTe2 and AgGaSe2 are suitable compounds for photocatalytic CO2 reduction.
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