Li-doped graphene for spintronic applications

Kheirabadi, Narjes

doi:10.1039/c5ra27922d

Cited by 6 publications

(2 citation statements)

References 58 publications

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“…Besides, by the increase of the size, the HOMO state has a redshift, and the LUMO state has a blueshift (figure 4) to decrease the gap. Before, it has been shown that the absorption of a Li atom makes a graphene flake to be spin-polarized [47,50,51]. In this work, we have also spin polarization of frontier MOs of Li-doped flakes.…”

Section: Dos Homo-lumo Gap and Frontier Molecular Orbitalsmentioning

confidence: 72%

Interaction of hydrogen-edged boron nitride flakes with lithium: boron nitride as a protecting layer for a lithium-ion battery and a spin-dependent photon emission device

Kheirabadi

Shafiekhani²

2021

Nanotechnology

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The current rechargeable battery technologies have a failure in their performance at high pressure and temperature. In this article, we have brought theoretical insights on using boron nitride flakes as a protecting layer for a lithium-ion battery device and extended its application for a spin-dependent photon emission device. Hence, the electronic properties of pristine and lithium-doped hydrogen-edged boron nitride flakes have been studied by the first principle density functional theory calculations. In this study, we have discussed the stability, adsorption energies, bond lengths, electronic gaps, frontier molecular orbitals, the density of states, charge distributions, and dipole moments of pristine and lithium hydrogen-edged doped boron nitride flakes.

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Section: Dos Homo-lumo Gap and Frontier Molecular Orbitalsmentioning

confidence: 72%

Interaction of hydrogen-edged boron nitride flakes with lithium: boron nitride as a protecting layer for a lithium-ion battery and a spin-dependent photon emission device

Kheirabadi

Shafiekhani²

2021

Nanotechnology

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“…Before, it has been shown that the absorption of a Li atom makes a graphene flake to be spin-polarized [42,45,46]. In this work, we have also spin polarization of frontier MOs of Li-doped flakes.…”

Section: Dos Homo-lumo Gap and Frontier Molecular Orbitalsmentioning

confidence: 72%

Interaction of hydrogen-edged boron nitride flakes with lithium: boron nitride as a protecting layer for a lithium-ion battery and a spin-dependent photon emission device

Kheirabadi,

Shafiekhani

2020

Preprint

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In this study, the electronic properties of pristine and Li-doped BN flakes have been studied by first-principle density functional theory and the B3LYP/6-31G(d,p) level. Accordingly, for pristine flakes, stability increases as the size increases. For doped flakes, the adsorption energy also increases as the size increases. And, for the N − H bond adsorption, we have the maximum stability. The distance of the adsorbed Li atom from the BN surface decreases as the adsorption place becomes farther from the symmetry point of the BN flake. For pristine BN the bond lengths do not change as the size increases, and the changes of the bond lengths of doped BN is in order of 0.01 Å. About the gap, for pristine BN, the gap increases as the size decreases. Furthermore, for doped structures, a little spin is transferred to the doped BN layer and some states are spin-polarized. A large value of the HOMO-LUMO gap for pristine and spin-down current leads to this point that we have a wide gap insulator for pristine BN and spin-down states. While, for spin-up electrons, the gap amounts are between 2 and 2.9 eV posses that we have a semiconductor. Additionally, in doped cases, by the increase of the α gap, the β gap of the spin-up states decreases. Frontier molecular orbitals have also been studied to discuss the ground and excited states. The trends seen in the DOS spectrum and charge distribution are also observed in the present work for pristine and Li-doped BNs. Moreover, the doped BNs posses non-zero dipole moments due to the asymmetry in the charge distribution. Finally, we have suggested an application for the BN as a protecting layer for a Lithium-ion battery. Besides, its photoluminescence properties for optoelectronic applications have been discussed.

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Adsorption of Mn atom on pristine and defected graphene: a density functional theory study

2017

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The functionalization of graphene with transition metals is of great interest due to its wide range of applications, such as hydrogen storage, spintronics, information storage, etc. Due to its magnetic property adsorption of Mn atom on graphene has a high consequence on the electronic properties of graphene. The increase in size of the graphene sheet with hydrogen termination has a high impact on the transformation of electronic properties of the graphene sheet. Hence in this work, we investigate the size as well as change in structural and electronic properties of pristine/defective graphene sheets on adsorption of Mn atom using density functional theory methods. From the results obtained a higher adsorption energy value of 3.04 eV is found for Mn adatom on the defected graphene sheet than the pristine, 1.85 eV. It is subject to the coverage effect which decreases on increasing number of carbon atoms. Moreover, a decrease in energy gap is observed in pristine and defected graphene sheets with a high number of carbon atoms. The density of states illustrates the significant effect for hydrogen termination in the conduction band of the Mn adsorbed graphene sheet with low carbon atoms. Graphical Abstract Mn adatom on graphene at different sites.

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Li-doped graphene for spintronic applications

Cited by 6 publications

References 58 publications

Interaction of hydrogen-edged boron nitride flakes with lithium: boron nitride as a protecting layer for a lithium-ion battery and a spin-dependent photon emission device

Interaction of hydrogen-edged boron nitride flakes with lithium: boron nitride as a protecting layer for a lithium-ion battery and a spin-dependent photon emission device

Interaction of hydrogen-edged boron nitride flakes with lithium: boron nitride as a protecting layer for a lithium-ion battery and a spin-dependent photon emission device

Adsorption of Mn atom on pristine and defected graphene: a density functional theory study

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