First-principles study for physical properties and stability of Li based chalcopyrite semiconductors: Reliable for green energy sources

Abstract

In this research study, we have been performed the first principles calculation for physical properties likewise structural, electronic, optical and mechanical properties of the lithium gallium chalcopyrites LiGaX2 (X= S, Se). We have used two exchange correlation potentials one is full potential augmented plane wave method (FP-LAPW) and second is pseudo-potential method. The reported lattice parameters in this work ranging from a = b = 5.28 Å to 5.82 Å and c = 10.11 Å to 11.25 Å and found that these materials have direct band-gap 4.41 eV for LiGaS2 and 2.90 eV for LiGaSe2­. Refractive indexes n(ω) is 2.1 and 2.3 respectively for these compounds. The study of optical and elastic properties for these materials ensures that these show the anisotropic behaviour and ductile in nature.

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

“…A photon incident on the material means that dispersion occurs that is presented by the real part of dielectric ε1(𝜔). By using the Kramer's Kronig relation [44] it can be obtained from the matrix of the imaginary part of dielectric ε2(𝜔).…”

“…At zero frequency, the real part of the dielectric is called a static optical dielectric constant. Band gap variations are described by a static dielectric constant depending on the Kronig-Penney model[44]. The compounds which have shorter band gaps possess higher static dielectric constant…”

Thermodynamic properties of chalcogenide and pnictide ternary tetrahedral semiconductors

“…Various nonlinear frequency mixing interactions and optoelectronic devices have been demonstrated using the chalcopyrites [1,2]. As a result of their useful design parameters, such as their nonlinear coefficient, appropriate energy band-gap, and birefringence, chalcopyrite crystals have been well established [3,4]. Chalcopyrite crystals have also been used in a variety of applications, including solar cells, lasers, photodetectors, and optoelectronic devices.…”

“…High non-linear susceptibility coupled with high birefringence in these compounds makes them very useful for efficient second harmonic generation and phase matching. Thus, it is necessary to study the thermodynamic properties such as heat of formation, heat of fusion and entropy of fusion of these semiconductors [4][5][6][7][8]. The heat of formation plays an important role in chemical bonding and crystal physics.…”