Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiOx doped monatomic γ‐graphyne.

Summary: In this work, density functional theory and molecular dynamics (MD) calculations are performed on TiOx (ie, x = 1‐3) doped γ‐graphyne to modify its structural, opto‐electronic, and spintronic characteristics. Obtained negative binding energies (Eb) values and MD calculations suggest that TiOx substitution in γ‐graphyne is thermodynamically stable. Furthermore, the direction of charge transfer occurs from TiO1(2) clusters to the γ‐graphyne, whereas in case of TiO3, γ‐graphyne lends its charge carriers to impurity cluster. TiO2(3) cluster doping converts nonmagnetic γ‐graphyne to a magnetic material having ~2.00 μB magnetic moment. TiO doped γ‐graphyne displays nonmagnetic narrow band indirect semiconductor behavior at M‐point with ~1.0 eV band gap. Since TiO2(3) cluster doped γ‐graphynes carried magnetic behavior, hence displayed spin polarized band structures. During spin down band, TiO2 doped γ‐graphyne carries ~0.7 eV band gap having n‐type dopant nature. Similarly, during spin up channel, TiO3 doped γ‐graphyne carries ~0.9 eV direct band gap semiconductor behavior. Blue shift appears in absorption and extinction coefficient plots after TiOx substitution in γ‐graphyne. Likewise, static reflectivity and refractive index parameters are improved having maximum of 0.65 and 8 peak intensities, respectively. Our obtained results suggest a viable way forward for making functional hybrid γ‐graphynes to be used in opto‐electronic and spintronic device applications. [ABSTRACT FROM AUTHOR]