Shin HJ, Kim SM, Yoon SM, Benayad A, Kim KK, Kim SJ, Park HK, Choi JY, Lee YH (2008) Tailoring electronic structures of carbon nanotubes by solvent with electron-donating and-withdrawing groups. Sen HS, Xian L, da Jornada HF, Louie SG, Rubio A (2017) Ab initio modelling of plasmons in metal-semiconductor bilayer transition-metal dichalcogenide heterostructures. Santos EJ, Ayuela A, Sánchez-Portal D (2010) First-principles study of substitutional metal impurities in Graphene: structural, electronic and magnetic properties. Rangel E, Ruiz-Chavarria G, Magana LF (2009) Water molecule adsorption on a titanium–Graphene system with high metal coverage. Pourasl AH, Ahmadi MT, Ismail R, Gharaei N (2017) Gas adsorption effect on the Graphene nanoribbon band structure and quantum capacitance. Pichler T, Knupfer M, Golden MS, Fink J, Rinzler A, Smalley RE (1998) Localized and delocalized electronic states in single-wall carbon nanotubes. Panchakarla LS, Subrahmanyam KS, Saha SK, Govindaraj A, Krishnamurthy HR, Waghmare UV, Rao CNR (2009) Synthesis, structure and properties of boron and nitrogen doped Graphene. McGuire K, Gothard N, Gai PL, Dresselhaus MS, Sumanasekera G, Rao AM (2005) Synthesis and Raman characterization of boron-doped single-walled carbon nanotubes. Mao Y, Yuan J, Zhong J (2008) Density functional calculation of transition metal adatom adsorption on Graphene. Lv R, Li Q, Botello-Méndez AR, Hayashi T, Wang B, Berkdemir A, Hao Q, Elías AL, Cruz-Silva R, Gutiérrez HR, Kim YA (2012) Nitrogen-doped Graphene: beyond single substitution and enhanced molecular sensing. Lupan O, Chow L, Shishiyanu S, Monaico E, Shishiyanu T, Sontea V, Cuenya BR, Naitabdi A, Park S, Schulte A (2009) Nanostructured zinc oxide films synthesized by successive chemical solution deposition for gas sensor applications. Kotov VN, Uchoa B, Pereira VM, Guinea F, Neto AC (2012) Electron-electron interactions in Graphene: current status and perspectives. Hung Nguyen V, Bournel A, Dollfus P (2011) Large peak-to-valley ratio of negative-differential- in Graphene pn junctions. Heller CM, Campbell IH, Smith DL, Barashkov NN, Ferraris JP (1997) Chemical potential pinning due to equilibrium electron transfer at metal/C 60-doped polymer interfaces. Gubanov AI (1966) The LCAO method for an arbitrary mixture of atoms. Ĭenis PA, Faccio R, Mombru AW (2009) Is it possible to dope single-walled carbon nanotubes and graphene with sulfur. Īrandbyge M, Mozos JL, Ordejón P, Taylor J, Stokbro K (2002) Density-functional method for nonequilibrium electron transport. Īiswas K, Bandyopadhyay J, De D (2018) A computational study on the quantum transport properties of silicene–Graphene nano-composites. Īiswas K, Sinha S, Shaw S, Bandyopadhyay J, De D (2017) Bandgap engineering of Graphenes upon heavily doping with silver atoms. Ītomistix ToolKit version 2016.4, QuantumWise A/S ( )īerseneva N, Gulans A, Krasheninnikov AV, Nieminen RM (2013) Electronic structure of boron nitride sheets doped with carbon from first-principles calculations. Īo ZM, Yang J, Li S, Jiang Q (2008) Enhancement of CO detection in Al doped Graphene. Understanding the effect of Manganese as dopant at different lattice sites of 2D-Graphene helps in designing conductivity tunable Graphene based electro-mechanical devices and sensors for myriad nanoelectronic applications.Īlwarappan S, Liu C, Kumar A, Li CZ (2010) Enzyme-doped Graphenes for enhanced glucose biosensing.
The flow of current reduces with increasing number of impure atoms. Density of states calculations also illustrates the rise in the values for the number of states occupied by electrons for pristine Graphene, one to three Manganese atom doped nanosheet, respectively. Transmission spectrum is also varied for pristine Graphene in comparison to one, two and three Manganese atom doped nanosheets. Optical spectrum plots also support the aforementioned characteristics deviation in the pristine Graphene.
Total energy calculated for pristine, one, two and three Manganese atom doped Graphenes are as − 4506.6, − 4599.5, − 4691.97 and − 4789.31 eV, respectively. Chemical potential measurements exhibit a rise in the values for pristine Graphene is − 10.48 to − 9.91 eV for single doped atom to − 9.87 eV for double doped Manganese atom to − 9.57 eV for triple atom doped Manganese. The doping of Manganese atom creates a small band gap and this gap increases with increasing doping concentrations. All the calculations are done using density functional theory. In this study, electronic properties of Manganese atom doped Graphene are studied using Atomistix Tool Kit-Virtual NanoLab (ATK-VNL), QuantumWise simulation package.
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