Abstract
First-principle calculations based on the density functional theory (DFT) with the GGA approximation are done to study the electronic and optical properties of MoS2 and MoS2:V graphene-like(GL) cases. In the pure case, the MoS2 GL has the direct energy gap value of 1.7eV. By absorbing the Vanadium (V) impurity to MoS2 GL structure, its electronic property is changed to Half-metallic behavior, and also the energy gap of MoS2:V GL is reduced to 1.6eV amount in up spin. The MoS2 GL absorption is started in the visible area while a small absorption is occurred in the infrared region at x-direction by adding V impurity, and the real and imaginary parts of the dielectric functions claim to have metallic treatment in the mentioned direction.
Similar content being viewed by others
References
Neto AHC, Novoselov K (2011) New directions in science and technology: two-dimensional crystals. Rep Prog Phys 74:082501
Lashgari H et al (2016) Electronic and optical properties of 2D graphene-like ZnS: DFT calculations. Appl Surf Sci 369:76
Zhang LZ, Wang ZF, Du SX, Gao HJ, Liu F (2014) Prediction of a Dirac state in monolayer TiB 2. Phys Rev B 288(90):161402
Xie S-Y et al (2014) First-principles calculations of a robust two-dimensional boron honeycomb sandwiching a triangular molybdenum layer. Phys Rev B 90:035447
Naseri N, Solaymani S, Ghaderi A, Bramowicz M, Kulesza S, Ţălu Ş, Pourreza M, Ghasemi S (2017) Microstructure, morphology and electrochemical properties of Co nanoflake water oxidation electrocatalyst at micro-and nanoscale. RSC Adv 7(21):12923–12930
Ghodselahi T, Solaymani S, Akbarzadeh Pasha M, Vesaghi MA (2012) Ni nanoparticle catalyzed growth of MWCNTs on Cu NPs @ a-C:H substrate. Eur Phys J D 66:299
Dejam L, Mohammad Elahi S, Nazari HH, Elahi H, Solaymani S, Ghaderi A (2016) Structural and optical characterization of ZnO and AZO thin films: the influence of post-annealing. J Mater Sci: Mater Electron 27:685–696
Arman A, Ghodselahi T, Molamohammadi M, Solaymani S, Zahrabi H, Ahmadpourian A (2015) Microstructure and optical properties of Cu@Ni nanoparticles embedded in a-C:H. Prot Met Phys Chem Surf 51(4):575–578
Sarmazdeh MM et al (2016) First-principles study of optical properties of InN nanosheet. Int J Mod Phys B 30:1650117
Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S (2009) Two-and one-dimensional honeycomb structures of silicon and germanium. Phys Rev Lett 102:236804
Zhou XF, Dong X, Oganov AR, Zhu Q, Tian YJ, Wang HT (2014) Semimetallic two-dimensional boron allotrope with massless dirac fermions. Phys Rev Lett 112:085502
Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A (2011) Single-layer MoS 2 transistors. Nat Nanotechnol 6:147
Korn T, Heydrich S, Hirmer M, Schnutzler J, Schuller C (2011) Low-temperature photocarrier dynamics in monolayer MoS2. Appl Phys Lett 99:102109
Li H, Zhang G, Wang L (2016) The role of tribo-pairs in modifying the tribological behavior of the MoS2/Ti composite coating. J Phys D Appl Phys 49:095501
Radisavljebic B, Whitwick MB, Kis A (2011) Single-layer MoS2 transistors. Nat Nanotechnol 6:147
Gomez AC et al (2012) Elastic properties of freely suspended MoS2 nanosheets. Adv Mater 24(6):772
Kara A et al (2012) A review on silicene—New candidate for electronics. Surf Sci Rep 67:1
Wang P, Jiang T, Zhu C, Zhai Y, Wang D, Dong S (2010) One-step, solvothermal synthesis of graphene-CdS and graphene-ZnS quantum dot nanocomposites and their interesting photovoltaic properties. Nano Res 3:794
Sookhakian M et al (2014) A layer-by-layer assembled graphene/zinc sulfide/polypyrrole thin-film electrode via electrophoretic deposition for solar cells. Thin Solid Films 552:204
Orouji AA, Rahimfar A, Jozi M (2016) A novel double-gate SOI MOSFET to improve the floating body effect by dual SiGe trench. J Comput Electron 15:537
Lee HS et al (2012) MoS2 Nanosheet Phototransistors with Thickness-Modulated Optical Energy Gap. Nano Lett 12:3695
Han SW et al (2011) Band-gap transition induced by interlayer van der Waals interaction in MoS2. Phys Rev B 84:045409
Nagarajan V, Saravanakannan V, Chandiramouli R (2015) Tuning structural stability and electronic properties of MnSe nanostructures – a DFT study. Der Pharma Chemica 7(4):242–248
Lu S-C, Leburton J-P (2014) Electronic structures of defects and magnetic impurities in MoS2 monolayers. Nanoscale Res Lett 9:676
Blaha P, Schwarz K, Sorantin P, Tricky SB (1990) Full-potential, linearized augmented plane wave programs for crystalline systems. Comput Phys Commun 59:399
Blaha P, Schwarz K, Madesen GKH, Kvasnicka D, Luitz J (2001) WIEN2K, an augmented plane wave +local orbitals program for calculating crystal properties. Karlheinz Schwarz, Techn Universitaetwien, wien, Austria, Vienna University of Technology Institute of Materials Chemistry Getreidemarkt 9/165-TC A-1060 Vienna, Austria ISBN 3-9501031-1-2
Perdew J, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671
Kronig RL (1926) On the theory of dispersion of X-Rays. J Opt Soc Am 12:547
Burns G (1985) Solid State Physics. Academic Press, Inc., New York, pp 339–40. ISBN 0-12-146070-3
Reyes-Retana JA, Naumis GG, Cervantes-Sodi F (2014) Centered Honeycomb NiSe2 Nanoribbons: Structure and Electronic Properties. J Phys Chem C 118:3295
Fox AM (2001) Optical properties of solids. Oxford University Press, London
Wooten F (1972) Optical properties of solids. Academic Press, New York
Okutsu R, Ando S, Ueda M (2008) Sulfur-Containing Poly(meth)acrylates with High Refractive Indices and High Abbe's Numbers. Chem Mater 20:4017
Hart SD, Maskaly GR, Temelkuran B, Prideaux PH et al (2002) External reflection from omnidirectional dielectric mirror fibers. Science 196:510
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Boochani, A., Veisi, S. The Vanadium Effect on Electronic and Optical Response of MoS2 Graphene-Like: Using DFT. Silicon 10, 2855–2863 (2018). https://doi.org/10.1007/s12633-018-9825-0
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12633-018-9825-0