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Theoretical Insights to Niobium-Doped Monolayer MoS2–Gold Contact | IEEE Journals & Magazine | IEEE Xplore

Theoretical Insights to Niobium-Doped Monolayer MoS2–Gold Contact


Abstract:

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 firs...Show More

Abstract:

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 × 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 (ρ2D) 1.8 × 1014 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.
Published in: IEEE Transactions on Electron Devices ( Volume: 62, Issue: 7, July 2015)
Page(s): 2346 - 2351
Date of Publication: 02 June 2015

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I. Introduction

Covalently bonded monolayer MoS2 is a potential channel material for future ultrathin body MOSFET [1]. MoS2 crystals are shown to have n-type, nature mostly in experimentally reported transistors [2]–[6]. However, for the successful realization of CMOS circuitry, high-performance p-channel MoS2 transistor is equally required. It is challenging to find a suitable atom for MoS2 crystal which is competent enough to donate holes and be thermodynamically stable at the same time. Using the first principles analysis, niobium emerged as a possible choice among all the p-type dopants for Mo [7]. A p-channel transistor making use of p-type MoS2 crystals fabricated using chemical vapor transport [8] and chemical vapor deposition [9] is attained successfully. The p-type nanoparticles made of Nb-doped MoS2 are also synthesized [10]. Since the nature of MoS2–metal contacts significantly affects the functioning of transistor, it is of utmost importance to probe into the theoretical insights of the electronic properties of Nb-doped MoS2–metal contact apart from the experiments [8].

Cites in Papers - |

Cites in Papers - IEEE (1)

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1.
Wenchao Chen, Wen-Yan Yin, Wen-Sheng Zhao, Ran Hao, Erping Li, Kai Kang, Jing Guo, "Scaling Analysis of High Gain Monolayer MoS2 Photodetector for Its Performance Optimization", IEEE Transactions on Electron Devices, vol.63, no.4, pp.1608-1614, 2016.

Cites in Papers - Other Publishers (14)

1.
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2.
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Leyi Loh, Zhepeng Zhang, Michel Bosman, Goki Eda, "Substitutional doping in 2D transition metal dichalcogenides", Nano Research, 2020.
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Fuxue Wang, Zhaozhu Yang, Ruizhi Song, "Monolayer Rhenium disulphide contacts with Au, Ag, and Pt", Optical and Quantum Electronics, vol.50, no.6, 2018.
9.
Joonki Suh, Teck Leong Tan, Weijie Zhao, Joonsuk Park, Der-Yuh Lin, Tae-Eon Park, Jonghwan Kim, Chenhao Jin, Nihit Saigal, Sandip Ghosh, Zicong Marvin Wong, Yabin Chen, Feng Wang, Wladyslaw Walukiewicz, Goki Eda, Junqiao Wu, "Reconfiguring crystal and electronic structures of MoS2 by substitutional doping", Nature Communications, vol.9, no.1, 2018.
10.
Jitendra Kumar, Harshal B. Nemade, P. K. Giri, "Density functional theory investigation of negative differential resistance and efficient spin filtering in niobium-doped armchair graphene nanoribbons", Phys. Chem. Chem. Phys., 2017.
11.
Jin Wang, Guofeng Yang, Rui Sun, Pengfei Yan, Yanan Lu, Junjun Xue, Guoqing Chen, "A study on the electronic and interfacial structures of monolayer ReS2–metal contacts", Phys. Chem. Chem. Phys., vol.19, no.39, pp.27052, 2017.
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Viet Phuong Pham, Geun Young Yeom, "Recent Advances in Doping of Molybdenum Disulfide: Industrial Applications and Future Prospects", Advanced Materials, 2016.
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Anuja Chanana, Santanu Mahapatra, "Density functional theory based study of chlorine doped WS2-metal interface", Applied Physics Letters, vol.108, no.10, pp.103107, 2016.
14.
Anuja Chanana, Santanu Mahapatra, "Prospects of zero Schottky barrier height in a graphene-inserted MoS2-metal interface", Journal of Applied Physics, vol.119, no.1, pp.014303, 2016.
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