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 I \(\bar{4}\) $\overline{4}$ , I \(\bar{4}\) $\overline{4}$ 2m phases and an indirect band gap at the Fd \(\bar{3}\) $\overline{3}$ m phase by mBJ approximation, while GGA approximation predicts a zero-band gap for Fd \(\bar{3}\) $\overline{3}$ 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.