Abstract
The structural parameters, optoelectronic and thermoelectric properties of SrCd2X2 (X = P, As, Sb and Bi) compounds have been investigated thoroughly for the first time using first principles methods. The compounds are optimized and obtained structural parameters agree to the experimental data. Electronic band profiles of the compounds reveal that the SrCd2P2, SrCd2As2, SrCd2Sb are direct band gap semiconductors while SrCd2Bi2 is metallic. Valence band is composed on mainly X-p states while Sr-d state in conduction band. Compounds show the strong absorption in the visible region and low frequency ultraviolet region. The characteristics optical peaks shift towards lower energy by replacing the anion from P to Bi. Boltzmann transport theory is implemented through the BoltzTraP code to calculate the electrical and thermal conductivities, Seebeck coefficients and thermo power factor. High absorption peaks and figure of merits of the compounds show that these compounds can be important for optoelectronics and thermo-electric devices.
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