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The paper presents the results of ab initio study of the opportunities for tuning the band structure, magnetic and transport properties of zigzag graphene nanoribbon (8-ZGNR) on hexagonal boron nitride (h-BN(0001)) semiconductor heterostructure by transverse electric field (E(ext)). This study was performed within the framework of the density functional theory (DFT) using Grimme's (DFT-D2) scheme. We established the critical values of E(ext) for the 8-ZGNR/h-BN(0001) heterostructure, thereby providing for semiconductor-halfmetal transition in one of electron spin configurations. This study also showed that the degeneration in energy of the localized edge states is removed when E(ext) is applied. In ZGNR/h-BN (0001) heterostructure, value of the splitting energy was higher than one in ZGNRs without substrate. We determined the effect of low E(ext) applied to the 8-ZGNR/h-BN (0001) semiconductor heterostructure on the preserved local magnetic moment (LMM) (0.3μ(B)) of edge carbon atoms. The transport properties of the 8-ZGNR/h-BN(0001) semiconductor heterostructure can be controlled using E(ext). In particular, at a critical value of the positive potential, the electron mobility can increase to 7× 10(5) cm(2)/V s or remain at zero in the spin-up and spin-down electron subsystems, respectively. We established that magnetic moments (MMs), band gaps, and carrier mobility can be altered using E(ext). These abilities enable the use of 8-ZGNR/h-BN(0001) semiconductor heterostructure in spintronics.

In this paper, we study the structural and electronic properties of graphene adsorbed on MoS 2 monolayer (G/MoS 2 ) with different stacking configurations using dispersion-corrected density functional theory. Our calculations show that the interaction between graphene and MoS 2 monolayer is a weak van der Waals interaction in all four stacking configurations with the binding energy per carbon atom of À30 meV. In the presence of MoS 2 monolayer, the linear bands on the Dirac cone of graphene at the interfaces are slightly split. A band gap about 3 meV opens in G/MoS 2 interfaces due to the breaking of sublattice symmetry by the intrinsic interface dipole, and it could be effectively modulated by the stacking configurations. Furthermore, we found that an n-type Schottky contact is formed at the G/MoS 2 interface in all four stacking configurations with a small Schottky barrier about 0.49 eV. The appearance of the non-zero band gap in graphene has opened up new possibilities for its application in electronic devices such as graphene field-effect transistors.

We theoretically study the magneto-optical transport properties of monolayer molybdenum disulfide (MoS 2 ) on polar substrates in the presence of a perpendicular magnetic field. The magneto-optical absorption coefficient (MOAC) is investigated as a function of the incident photon energy when carriers are scattered by three different types of phonons: the intrinsic MoS 2 acoustic, optical phonons, and the surface optical (SO) phonons induced by polar substrates. Among the substrates considered, the largest magnitude of MOAC and full-width at half maximum (FWHM) are observed for a SiO 2 substrate over the entire temperature and magnetic field range considered due to its strongest electron-SO phonon scattering, while an h-BN substrate displays the lowest one. The piezoelectric (PE) coupling to the transverse (TA) phonon is shown to dominate the MOAC and FWHM due to intrinsic acoustic phonon scattering. Meanwhile, these properties for intrinsic optical phonons are dominated by zero-order deformation potential (DP) couplings and the Fröhlich interaction. The dependence of the MOAC and FWHM on temperature, magnetic field, and the effective MoS 2 -substrate distance is also examined. The present results for monolayer MoS 2 are compared with those in conventional two-dimensional systems as well as in graphene. Our results show that SO phonons play a crucial role at high temperature depending on the substrates and have a non-negligible effect on the magneto-optical transport properties of monolayer MoS 2 , which could be further experimentally and theoretically investigated in the future.

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Results of ab initio study of magnetism and transport properties of charge carriers in zigzag graphene nanoribbons (ZGNR) on hexagonal boron nitride (h-BN(0001)) substrate are presented within the density functional theory framework. Peculiarities of the interface band structure and its role in the formation of magnetism and transport properties of the ZGNR/h-BN(0001) heterostructure have been studied using two different density functional approximations. The effect of the substrate and graphene nanoribbons width on the low-energy spectrum of π-electrons, local magnetic moments on atoms of interface, and charge carriers mobility in the ZGNR/h-BN(0001) heterostructures have been established for the first time. The regularity consisting in the charge carrier mobility growth with decrease of dimers number in nanoribbon was also established. It is found that the charge carriers mobility in the N-ZGNR/h-BN(0001) (N—number of carbon (C) dimers) heterostructures is 5% higher than in freestanding ZGNR.

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