Structural, electronic, optical and thermal properties of CuXTe₂ (X=Al, Ga, In) compounds: An ab-initio study

Abstract

First-principles calculations of the structural, electronic, optical and thermal properties of chalcopyrite CuXTe2 (X[Formula: see text]=[Formula: see text]Al, Ga, In) have been performed within density functional theory using the full-potential linearized augmented plane wave (FP-LAPW) method, by employing for the exchange and correlation potential the approximations WC-GGA and mBJ-GGA. The effect of X cations replacement on the structural, electronic band structure, density of states and optical properties were highlighted and explained. Our results are in good agreement with the previous theoretical and experimental data. As far as we know, for the first time we find the effects of temperature and pressure on thermal parameters of CuAlTe2 and CuGaTe2 compounds. Thermal properties are very useful for optimizing crystal growth, and predict photovoltaic applications on extreme thermodynamic conditions.

Investigation of optoelectronic & thermoelectric features of ZnCrX2 (X = S Se Te) chalcopyrite semiconductor using mBJ potential

“…The unit cell optimized calculations are done for the lattice parameters a, (c/a), (B0) the bulk modulus, and the pressure derivative of the first bulk modulus (B'). Murnaghan's equation of state [28] that there is distortion within the ideal tetragonal structure and anion displacement is present [29]. A measure of distortion in the unit cell bond lengths can be calculated.…”

Ab-Initio Investigation into the Physical Characteristics of CuInSe2 and CuInTe2 Compounds

“…The first of these alterations manifests as a tetragonal distortion along the (001) direction, marked by a distortion parameter η = c/2a [58], where η deviates from unity. This distortion arises due to dissimilar ionic radii between Cu and In cations.…”

“…These structural modifications result in a shift in the space group from F4 ̅ 3m (Space group of Zinc Blende structure) [58] to I4 ̅ 2d (Space group of Chalcopyrite structure) [58]. Within the chalcopyrite structure of these compounds, the Cu, In, Te, and Se atoms assume specific positions: (0, 0, 0), (0, 0, 0.5), and (u, 0.25, 0.125), respectively.…”

“…In the realm of photovoltaic conversion, photoconductivity, which involves the generation of charge resulting from incident radiation absorption, plays a pivotal role. The material's ability to allow light of a specific wavelength to penetrate before absorption hinges on the absorption coefficient-a crucial parameter for evaluating the potential of our compounds in visible spectrum photovoltaic conversion [58].…”

Modulating the optoelectronic and thermoelectric properties of chalcopyrite AgXTe2 (X: Ga, In) via in-plane biaxial strain

“…1 22). The primitive unit cell of AgXTe 2 (X=Ga, In), contain four formula unit atoms, Ag, (X=Ga, In) and two Te atoms at positions (0,0,0), (0, 0, 1/2), (0.26, 1/4, 1/8), respectively [27][28][29]. The crystal structure of AgXTe 2 (X=Ga, In), is shown in Fig.…”