The structural and optoelectronic properties of CdIn2Te4 at three different phases by applying mBJ and GGA approximations

We have studied the structural, electronic, and optical properties of CdIn2Te4 compound. The calculations are performed using density functional theory based on the FP-LAPW method. In the self-consistent field (SCF) calculations, the exchange and correlation potentials are obtained by GGA and mBJ approximations. The band structure results show that CdIn2Te4 has. a semiconductor nature with a direct band gap at I4¯, I4¯2m phases and an indirect band gap at the Fd3¯m phase by mBJ approximation, while GGA approximation predicts a zero-band gap for Fd3¯m phase. Obtained band gap values by the GGA and mBJ are in close agreement with the experiment. In the optical spectra, the maximum absorption value is calculated at about 106 cm−1 in the ultraviolet region. It is found that CdIn2Te4 compound has potential applications in optoelectronic devices. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.