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Theoretical Insights to Niobium-Doped Monolayer MoS2-Gold Contact

Chanana, Anuja and Mahapatra, Santanu (2015) Theoretical Insights to Niobium-Doped Monolayer MoS2-Gold Contact. In: IEEE TRANSACTIONS ON ELECTRON DEVICES, 62 (7). pp. 2346-2351.

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Official URL: http://dx.doi.org/10.1109/TED.2015.2433931


We report a first principles study of the electronic properties for a contact formed between Nb-doped monolayer MoS2 and gold for different doping concentrations. We first focus on the shift of energy levels in band structure and the density of states with respect to the Fermi level for a geometrically optimized 5 x 5 MoS2 supercell for both pristine and Nb-doped structures. The doping is achieved by substituting Mo atoms with Nb atoms at random positions. It is observed that for an experimentally reported sheet hole doping concentration of (rho(2D)) 1.8 x 10(14) cm(-2), the pristine MoS2 converts to degenerate p-type semiconductor. Next, we interface this supercell with six layers of < 111 > cleaved surface of gold to investigate the contact nature of MoS2-Au system. By careful examination of projected band structure, projected density of states, effective potential and charge density difference, we demonstrate that the Schottky barrier nature observed for pure MoS2-Au contact can be converted from n-type to p-type by efficient Nb doping.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC, 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
Keywords: Density functional theory (DFT); doping; MoS2; niobium; Schottky barrier height (SBH)
Department/Centre: Division of Electrical Sciences > Electronic Systems Engineering (Formerly Centre for Electronic Design & Technology)
Date Deposited: 31 Jul 2015 04:39
Last Modified: 31 Jul 2015 04:39
URI: http://eprints.iisc.ac.in/id/eprint/51910

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