STRUCTURAL PARAMETERS AND OPTOELECTRONIC PROPERTIES OF Mg-IV-V₂ (IV=Si, Ge, Sn AND V=P, As) COMPOUNDS

Abstract

Semiconductors are the backbone of the optoelectronic industry. Direct band gap materials in the visible energy region are highly desirable for the efficient optoelectronic applications. In this work, we have probed the structural, electronic and optical properties of Mg-IV-V2 (IV[Formula: see text]Si, Ge, Sn and V[Formula: see text]P, As) compounds by FP-LAPW calculations, based on density functional theory. Their crystal structure is chalcopyrite with space group of I-42d. The lattice constants of MgSiP2, MgSiAs2 and MgGeAs2 are consistent with experimental results. These compounds show semiconductor behavior with direct band gap ranging from 1.3–2.15[Formula: see text]eV. Optical properties were also investigated. Optical properties include real and imaginary parts of dielectric constant, energy loss function, refraction and reflection. Direct band gap nature and good response in the visible region of these compounds predict their usefulness in optoelectronic devices.

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP 2

“…In order to compute the electronic and optical properties of the studied compound, we have performed the energy optimization for MgSiP 2 . The initial structural parameters for MgSiP 2 were taken from the earlier reported data, 4 and then were optimized to achieve the minimum energy. Using the Vegard's law and Murnaghan's equation of state, optimized lattice parameters for MgSiP 2 were obtained as a = b = 5.721, c = 10.230 Å.…”

“…In order to compute the electronic and optical properties of the studied compound, we have performed the energy optimization for MgSiP 2 . The initial structural parameters for MgSiP 2 were taken from the earlier reported data, 4…”

“…The chalcopyrite compounds I‐III‐IV 2 and II‐IV‐V 2 have been reported as potential candidates for optoelectronic devices and solar cells, 2,3 because of their wide range of energy bandgaps. Among II‐IV‐V 2 chalcopyrites, compounds of (Mg, Zn, Cd)‐IV‐P 2 have gained much interest from the scientific community, 3–5 due to their extensive applications in the area of solar cells and other optoelectronic devices. In addition to non‐toxicity, these compounds exhibit extraordinary structural and physical properties, which make these compounds suitable for optoelectronic applications 3–6 .…”

“…In addition to non-toxicity, these compounds exhibit extraordinary structural and physical properties, which make these compounds suitable for optoelectronic applications. [3][4][5][6] Due to the difference between the electronegativity of cations and anions, Mg-IV-V 2 compounds anticipate the wide bandgap semiconductors in comparison to other compounds of II-IV-V 2 group. Further, MgSiP 2 is comprised of a tetragonal chalcopyrite structure, which is similar to the triple diamondderived structure, and this is dynamically stable.…”

“…Among II‐IV‐V 2 chalcopyrites, compounds of (Mg, Zn, Cd)‐IV‐P 2 have gained much interest from the scientific community, 3–5 due to their extensive applications in the area of solar cells and other optoelectronic devices. In addition to non‐toxicity, these compounds exhibit extraordinary structural and physical properties, which make these compounds suitable for optoelectronic applications 3–6 . Due to the difference between the electronegativity of cations and anions, Mg‐IV‐V 2 compounds anticipate the wide bandgap semiconductors in comparison to other compounds of II‐IV‐V 2 group.…”