Structural, electronic, linear, and nonlinear optical properties of ZnCdTe₂ chalcopyrite

Abstract

We report results of first-principles density functional calculations using the full-potential linearized augmented plane wave method. The generalized gradient approximation (GGA) and the Engel-Vosko-GGA (EV-GGA) formalism were used for the exchange-correlation energy to calculate the structural, electronic, linear, and nonlinear optical properties of the chalcopyrite ZnCdTe 2 compound. The valence band maximum and the conduction band minimum are located at the G-point, resulting in a direct band gap of about 0.71 eV for GGA and 1.29 eV for EV-GGA. The results of bulk properties, such as lattice parameters (a, c, and u), bulk modulus B, and its pressure derivative B 0 are evaluated. The optical properties of this compound, namely the real and the imaginary parts of the dielectric function, reflectivity, and refractive index, show a considerable anisotropy as a consequence ZnCdTe 2 posseses a strong birefringence. In addition, the extinction coefficient, the electron energy loss function, and the nonlinear susceptibility are calculated and their spectra are analyzed.

Advanced band structure and optical properties of disordered ZnCdTe2 within mBJLDA approach

“…The calculated band gap (1.90 eV) using mBJLDA for ZnCdTe2 is in accordance to experimental value of 1.99 eV Further, this value of band gap is far better than the value as calculated by Ouahrani et al 15 using EV-GGA i.e. 1.29 eV.…”

“…ZnxCd1-xTe alloys are the basic elements in the fabrication of the solid-state detectors for medical applications 12 and astronomical physics [13][14] . Ouahrani et al 15 used generalized gradient approximation (GGA) and Engel Vosko -GGA (EV-GGA) formalisms for the exchange correlation potentials to correct band gap of the chalcopyrite ZnCdTe2 compound and to find linear, and nonlinear optical properties. They revealed that this compound shows considerably strong birefringence as a consequence of anisotropy in optical response.…”

“…Keeping this in mind, we have planned to study spelement (Se) disorder in ZnCdTe2 compound and to check its effect on optical response. Further, to correct the band gap beyond EV-GGA (as used by Ouahrani et al 15 , using modified Becke-Johnson potential approach as proposed by Tran and Blaha 17 is also aimed in this paper.…”

Significant second-harmonic generation and bulk photovoltaic effect in trigonal selenium and tellurium chains

“…Particularly, the magnitude of the imaginary part of the second-order NLO susceptibility, especially in the low frequency region, would be approximately proportional to the inverse of the fourth power of the band gap. However, compared to common semiconductors with semblable band gaps, 13,[42][43][44][45][46][47][48][49] one-dimensional selenium and tellurium exhibit much larger second-order NLO responses. To further investigate the origins of the enhanced NLO effects of one-dimensional systems, we calculate the deformation charge density, as depicted in Fig.…”

Optoelectronic and thermoelectric behavior of XIn2Te4 (X = Mg, Zn and Cd) for energy harvesting application; DFT approach

“…Various fundamental concepts and technological objectives have been investigated in different scientific areas [1]. The ternary chalcopyrite's A B X IV semiconducting spinels are attractive due to their optoelectronic, electro-optic, thermoelectric and nonlinear optical applications [4,5]. The spinel structure is composed of tetrahedral (T) and an octahedral (O) sites occupied by the cations surrounded by the X atom with the positional specifications (u, u, u) [6].…”