Electronic structure of transitional metal doped two dimensional 1T-TaS2: A first-principles study

The electronic structure of transition metal (TM) doped monolayer 1T-TaS2 has been investigated by first-principles calculations. The binding energy of TM-doped TaS2 changes from 1.75 for Nb to 15.49 eV forW, where the distortion rates of bond length for S-TM and Ta-TM are in the range of 0.77% -9.35% and 0.90% -8.87%, respectively. Whether TM doped or not, Fermi level goes across the conduction band. However, an energy gap appears between the conduction and valence bands when Mo, Tc, Ru, Rh, Pd, Ag and Cd are doped. The band gaps are 0.34, 0.53, 0.45 and 0.31 eV in Mo, Ru, Rh and Ag-doped systems, and the spin splittings at M point are 0.21, 0.09, 0.15 and 0.15 eV. The density of states near Fermi level of TM-doped 1T-TaS2 partially comes from TM d orbits, where Tc, Ru, Rh, Pd, Ag and Cd dopants make Ta d(xy), d(x-y)(22), d(xz), d(yz), d(z)(2) as the main factors at Fermi level. Our results may bring new breakthrough for spintronics. (c) 2018 Elsevier B.V. All rights reserved.