Analysis of the structural, electronic and optic properties of Ni doped MgSiP2 semiconductor chalcopyrite compound

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

“…This shows that doping of N atom at the Mg site changes the behavior of MgSiP 2 from semiconductor to half‐metallic, which may be due to the change in the surrounding of local coordination and dispersion of electrons in MgSiP 2 . Further, from Figure S3, it is also observed that the N‐doping produces more energy levels near Fermi energy that result in half‐metallic character of the compound and opens the way for application in spintronic devices 3,16 . From energy band diagrams (Figure 1), it is observed that with the small doping of N/Sn at Mg/Si sites, bandgap of MgSiP 2 can be tuned in between 2.15 and 0.30 eV, which will enhance the application range of this compound.…”

“…A study of structural, electronic, and optical properties of Mg 1‐ x M x SiP 2 (M═Cu, Ni; x = 0 to 1) has revealed a reduction in lattice parameter and energy gap of MgSiP 2 with an increase in doping concentration 3,16 . It is found that the doping of Cu, Ni gives rise to half‐metallic nature in MgSiP 2 , which makes this compound useful for magnetic sensors and other spintronic devices, and also the insertion of these transitions metals in MgSiP 2 decreases its bandgap 3,16 . Theoretical analysis of electronic, optical, elastic, and thermodynamic properties of MgSiX 2 (X═P, As, Sb) compounds shows that these compounds have ductile elastic nature, and all these compounds can be used in thermophysical and nonlinear optical applications 17 .…”

“…3,16 It is found that the doping of Cu, Ni gives rise to half-metallic nature in MgSiP 2 , which makes this compound useful for magnetic sensors and other spintronic devices, and also the insertion of these transitions metals in MgSiP 2 decreases its bandgap. 3,16 Theoretical analysis of electronic, optical, elastic, and thermodynamic properties of MgSiX 2 (X═P, As, Sb) compounds shows that these compounds have ductile elastic nature, and all these compounds can be used in thermophysical and nonlinear optical applications. 17 Nonlinear optical properties for Mg-IV-V 2 (IV═Si, Ge, Sn; V═P, As), along with the electronic structure, optical and thermodynamic properties have been investigated using the DFT calculations to highlight the potential utilization of these compounds in various linear and nonlinear applications.…”

DFT Investigations of BeSnN2 Chalcopyrite Compound for Optoelectronic Applications

“…The calculations depict that with BeSnN 2 and BeGeN 2 , MnBe shows anti-ferromagnetism, whereas MnSn and MnGe show ferromagnetism [12]. Finally in one of the works,the band structures, equilibrium lattice inputs parameters and structural parameters, bulk moduli, and cohesive energies for chalcopyrite structure of BeCN 2 , MgCN 2 , BeSiN 2 , MgSiN 2 , and MgSiP 2 are calculated by the linear-muffin-tin-orbital method [13][14][15]. A theoretical study has been performed in one of the papers in which the FP-LAPW method has been adopted based on TB-mBJ approximations to investigate the chemical bond, structural aspect, electronic and optical features.…”

“…Therefore our compound has not reported any toxic nature during its past experimental and theoretical work. This can be stated in the literature review from [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”