Ab initio study of structural and electronic properties of zigzag graphene nanoribbons on hexagonal boron nitride

Ilyasov, V. V.; Nguyen, Van-Quyen; Ершов, И. В.; Nguyen, Danh-Truong

doi:10.1134/s0022476614020012

Cited by 9 publications

(13 citation statements)

References 16 publications

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“…The obtained results correlate well with known data. 9,14,31 For the highlighted 8-ZGNR/h-BN(0001) heterostructure fragment shown in the Fig. 1(d), the obtained total energy values are E tot = −1130.6441 Ry/cell.…”

Section: A Atomic and Magnetic Structures Of 8-zgnr/h-bn(0001) Hetermentioning

confidence: 97%

“…14 Studies on magnetic characteristics in 8-ZGNR/h-BN(0001) heterostructures have revealed that edge C atoms exhibit the highest local magnetic moments (LMM) among C atoms. 4,14 For the ZGNRs on metal substrates (such as Au, Pt, Ni, Cu, Al, Ag, Pd), MMs in ZGNR on s-dominated metal surfaces can be reordered using E ext 22 because of the prevalence of electrostatic interaction between ZGNR and s-dominated surfaces. For ZGNRs on p-and d-dominated metal surfaces, tuning with E ext is less efficient 22 because of strong interaction between carbon π -orbitals and metal substrate during chemical adsorption.…”

Section: Introductionmentioning

confidence: 99%

“…1 ZGNR band structure with AF ordering (AF-ZGNRs) corresponds to the semiconductor type. 3,[13][14][15] Selection of h-BN as substrate is determined by its ability to ensure high carrier mobility (125 000 cm 2 V −1 s −1 , at room temperature) in graphene. 16 High carrier mobility is attributed to the smooth surface, low density of charged impurities, lack of dangling bonds, and relative inertness of h-BN.…”

Section: Introductionmentioning

confidence: 99%

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Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field

Ilyasov

Meshi

Nguyen

et al. 2014

The Journal of Chemical Physics

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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.

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Section: A Atomic and Magnetic Structures Of 8-zgnr/h-bn(0001) Hetermentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field

Ilyasov

Meshi

Nguyen

et al. 2014

The Journal of Chemical Physics

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“…This is different from the tetragonal sp 3 -configuration typical of the 3D w-AlN structure 38 . 11,35,40 For the highlighted 4-ZGNR/AlNNS fragment shown in Fig. The bond between the Al and N atoms is formed by the combination of the p z orbitals in Al and N with charge transferring from Al to N due to the different electronegativity of Al and N atoms.…”

Section: Atomic Structure and Electronic Properties Of 4-zgnr/alnns Bmentioning

confidence: 99%

“…

Effect of an external electric field on the electronic and magnetic properties of the heterostructure of the zigzag graphene nanoribbons (ZGNRs) placed on aluminium nitride nanosheet (AlNNS) is studied by the the density functional theory (DFT). 1,11,26,27 Magnetism characteristics in such systems as the 8-ZGNR/h-BN revealed that the edge C atoms in ZGNR have highest local magnetic moments (LMMs) in comparison to other C atoms. We can control the band gap of the 4-ZGNR/AlNNS by using an external electric field.

…”

mentioning

confidence: 99%

Effect of electric field on the electronic and magnetic properties of a graphene nanoribbon/aluminium nitride bilayer system

et al. 2015

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Effect of an external electric field on the electronic and magnetic properties of the heterostructure of the zigzag graphene nanoribbons (ZGNRs) placed on aluminium nitride nanosheet (AlNNS) is studied by the the density functional theory (DFT). DFT calculations show that the local magnetic moments and total magnetization of edge carbon atoms in the 4-ZGNR/AlNNS with spin up electron subsystem are strongly dependent on a transverse electric field. We can control the band gap of the 4-ZGNR/AlNNS by using an external electric field. We established the critical values of the transverse electric field providing for semiconductor-metal phase transition in spin down electron configuration, which opens potential opportunities for applications in spintronics devices. Effect of an external electric field (both amplitude and direction) on the effective charge and formation of the interface state energy is also studied and discussed.Spin moments of two ZGNR edges in the singlet ground state are known to show antiferromagnetic (AF) ordering. 6,23 The AF ordering of edge states in ZGNRs has been recently disputed in the previous works. 24,25 In our opinion, the discussion of that question remains open. Quantum confinement effects and interedge super-exchange interaction in ZGNRs offer an opportunity to alter their electronic and magnetic properties. The AF-ZGNRs is semiconducting. 1,11,26,27 Magnetism characteristics in such systems as the 8-ZGNR/h-BN revealed that the edge C atoms in ZGNR have highest local magnetic moments (LMMs) in comparison to other C atoms. 11,15 Based on the DFT calculations, 13,27 it has been shown that an electric field crossing the width of ZGNRs can effectively cancel spin energy degeneracy of two edges and makes ZGNRs spin-selective. The E t can be employed to control J o u r n a l N a me , [ y e a r ] , [ v o l . ] , 1-8 | 1

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Modulation the Band Structure and Physical Properties of the Graphene Materials with Electric Field and Semiconductor Substrate

Ilyasov

Meshi

Chuong

et al. 2015

Springer Proceedings in Physics

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Ab initio study of structural and electronic properties of zigzag graphene nanoribbons on hexagonal boron nitride

Cited by 9 publications

References 16 publications

Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field

Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field

Effect of electric field on the electronic and magnetic properties of a graphene nanoribbon/aluminium nitride bilayer system

Modulation the Band Structure and Physical Properties of the Graphene Materials with Electric Field and Semiconductor Substrate

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