Band gap engineering in Silicene NanoRibbon by hydrogen edge–termination :Atheoretical study of ab initio Density functional theory DFT
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DOI:
https://doi.org/10.69717/jaest.v6.i3.154Keywords:
Density functional theory, Electronic properties, Silicene NanoRibbon, Localized edge stateAbstract
In this work, utilizing the ab initio Density functional theory DFT, we aim to study the
impacts hydrogen H edge atom passivation on the structural, stability and electronic properties of
planar bare (without H- edge passivation) Silicene NanoRibbon (PLSiNRs) with either zigzag
(PLZSiNRs) or armchair (PLASiNRs) edges on both sides. We found that the edge Si–Si bonds are
shorter than the inner ones with identical orientation, implying a contraction relaxation of edge Si atoms but the length of the Si–H bond is always 1.5 A°. Our calculations demonstrated existence of flat bands which cause metallicity in PLZSiNRs- with appearance of a nearly flat band in the ZSiNRs edges near the Fermi level, indicating the presence of a localized edge state. Clearly all PLASiNR-H are nonmagnetic semiconductors with controllable band gaps depending on the ribbon’s width.The band gaps of PLASiNRs–H present oscillatory behavior and can be classified into three
branches Eg(3n +1) > Eg(3n) > Eg(3n +2), where n is an integer. Our results provide that the edge hydrogenation(-H) can be used to tune the structural, stability and electronic properties of a bare PLSiNRs and it is a key issue to integrate PLZSiNRs-H and PLASiNR-H integrate electronic devices like field-effect transistors (FETs) and energy materials.
Highlights
- Electronic properties of silicene armchair nanoribbons were investigated.
- Density functional theory calculations were performed using VASP.
- Edge passivation significantly modifies the band gap of the nanoribbons.
- Magnetic behavior depends on ribbon width and edge configuration.
- Results suggest promising applications in nanoelectronic devices.
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References
M. Houssa, A. Dimoulas, A. Molle, Silicene: A review of recent experimental and theoretical investigations, J. Phys. Condens. Matter 27 (2015) 253002. https://doi.org/10.1088/0953-8984/27/25/253002
S. Cahangirov, M. Topsakal, E. Aktürk, H. Şahin, S. Ciraci, Two- and one-dimensional honeycomb structures of silicon and germanium, Phys. Rev. Lett. 102 (2009) 236804. https://doi.org/10.1103/PhysRevLett.102.236804
L. Tao, E. Cinquanta, D. Chiappe, C. Grazianetti, M. Fanciulli, M. Dubey, A. Molle, D. Akinwande, Silicene field-effect transistors operating at room temperature, Nat. Nanotechnol. 10 (2015) 227–231. https://doi.org/10.1038/nnano.2014.325
M.R. Tchalala, H. Enriquez, A.J. Mayne, A. Kara, S. Roth, M.G. Silly, A. Bendounan, F. Sirotti, T. Greber, B. Aufray, G. Dujardin, M.A. Ali, H. Oughaddou, Formation of one-dimensional self-assembled silicon nanoribbons on Au(110)-(2 × 1), Appl. Phys. Lett. 102 (2013) 083107. https://doi.org/10.1063/1.4793536
P. De Padova, C. Quaresima, B. Olivieri, P. Perfetti, G. Le Lay, Strong resistance of silicene nanoribbons towards oxidation, J. Phys. D: Appl. Phys. 44 (2011) 312001. https://doi.org/10.1088/0022-3727/44/31/312001
M. DavoodianIdalik, A. Kordbacheh, N. Ghasemi, Electronic, magnetic and transport properties of silicene armchair nanoribbons substituted with monomer and dimer of Fe atom, AIP Adv. 8 (2018) 065207. https://doi.org/10.1063/1.5029426
S.M. Aghaei, M.M. Monshi, I. Torres, I. Calizo, Edge functionalization and doping effects on the stability, electronic and magnetic properties of silicene nanoribbons, RSC Adv. 6 (2016) 17046–17058. https://doi.org/10.1039/C5RA26107D
M.M. Monshi, S.M. Aghaei, I. Calizo, Edge functionalized germanene nanoribbons: Impact on electronic and magnetic properties, RSC Adv. 7 (2017) 18900–18908. https://doi.org/10.1039/C6RA25083A
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59 (1999) 1758–1775. https://doi.org/10.1103/PhysRevB.59.1758
D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B 41 (1990) 7892–7895. https://doi.org/10.1103/PhysRevB.41.7892
J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (1996) 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865
S.M. Aghaei, I. Calizo, Band gap tuning of armchair silicene nanoribbons using periodic hexagonal holes, J. Appl. Phys. 118 (2015) 104304. https://doi.org/10.1063/1.4930139
K. Nakada, M. Fujita, G. Dresselhaus, M.S. Dresselhaus, Edge state in graphene ribbons: Nanometer size effect and edge shape dependence, Phys. Rev. B 54 (1996) 17954–17961. https://doi.org/10.1103/PhysRevB.54.17954
Y. Feng, B.-J. Feng, Z.-J. Xie, W.-B. Li, X. Liu, D.-F. Liu, L. Zhao, L. Chen, X.-J. Zhou, K.-H. Wu, Observation of a flat band in silicene, Chin. Phys. Lett. 31 (2014) 127303. https://doi.org/10.1088/0256-307X/31/12/127303
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