We have reported the electronic, magnetic and optical properties of carbon doped bilayer hexagonal boron nitride (h-BN) using thedensity functional theory. A single Cdoping at B/N sites gives the large band gap similar to dilute magnetic semiconducting behaviour with a finite net magnetic moment of 1.001 and 0.998μ B , respectively.For double doping at B/N sites the net magnetic moment increases to 1.998 and 1.824μ B , respectively. Upon C-doping at N-site, we obtained transition from nonmagnetic semiconductor (pristine) ! magnetic semiconductor (1C) ! half-metal ferromagnetic (2C) ! metal (3C). In case of the B site, we observed metallic behaviour for 2C-doping. As 1,2 C-doping at the B site reduces the energy band gap from 1.8 eV to 0.81 eV, falls in the visible range and offers an opportunity to utilized as a photocatalyst material. C-doped systems show a magnetic semiconducting behavior crucial for spintronic applications.
We report the electronic and magnetic properties along with the Curie temperature (TC) of the inverse full Heusler alloy (HA) Fe2CoAl obtained using the first-principles computational method.
ZnS x Se 1Àx (x = 0, 0.41, 0.51, 0.91, 1) ternary alloy thin films with variable structural, optical and vibrational properties were prepared by thermal evaporation of solvothermally synthesized ZnS-ZnSe nanocomposite powders. The deposited films were uniform and have zinc-blende structure with (111) orientation. Variation of lattice parameter with composition was slightly nonlinear with a bowing parameter of 0.12 Å . Spin orbit (SO) splitting of the valence band was observed in binary ZnSe and ternary samples with large Se atomic concentration such as ZnS 0.41 Se 0.59 and ZnS 0.51 Se 0.49 . The SO splitting energy decreases as the Se atomic concentration in the alloy decreases. Two phonon modes (corresponding to ZnS and ZnSe bonds) behavior were observed in the Raman spectra of the ternary alloys. The observed phonon mode frequencies shifted with changes in Se atomic concentration in agreement with theroretical predictions. Gap mode vibration of Se in ZnS lattice was also observed at 221 cm À1 in the ternary sample with small Se atomic concentration (ZnS 0.91 Se 0.09 ), which also matches closely with theoretically calculated values.
In this work, we have constructed the hydrogenated hexagonal boron nitride (h-BN) by placing hydrogen atom at different surface sites. The possibility of hydrogen adsorption on the BN surface has been estimated by calculating the adsorption energy. The electronic properties were calculated for different hydrogenated BNs. The theoretical calculation was based on the Density Functional Theory (DFT). The electron-exchange energy was treated within the most conventional functional called generalized gradient approximation. The calculated band gap of pure BN is 3.80 eV. The adsorption of two H-atoms at two symmetrical sites of B and N sites reduces the band gap value to 3.5 eV. However, in all other combination the systems show dispersed band at the Fermi level exhibiting conducting behavior. Moreover, from the analysis of band structure and Density Of States we can conclude that, the hydrogenation tunes the band gap of hexagonal boron nitride.
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