Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

Journal Article · Fri Mar 25 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4944245· OSTI ID:22591019

Kocak, Belgin

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions of Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.

• OSTI ID: 22591019
• Journal Information: AIP Conference Proceedings, Vol. 1722, Issue 1; Conference: BPU-9: 9. international physics conference of the Balkan Physical Union, Istanbul (Turkey), 24-27 Aug 2015; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
CHALCOPYRITE
COMPUTERIZED SIMULATION
CONCENTRATION RATIO
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DIELECTRIC MATERIALS
DOPED MATERIALS
ELECTRONIC STRUCTURE
ELECTRONS
ENERGY LOSSES
FREQUENCY DEPENDENCE
LATTICE PARAMETERS
MAGNESIUM COMPOUNDS
NICKEL COMPOUNDS
REFLECTIVITY
REFRACTIVE INDEX
SEMICONDUCTOR MATERIALS
SILICON PHOSPHIDES
V CODES