Recent experimental demonstration on the coexistence of metallic and semiconducting phases in the same monolayer MoS2 crystal has attracted much attention for its use in ultra-low contact resistance-MoS2 transistors. However, the electronic structures of the metallic-to-semiconducting phase boundaries, which appear to dictate the carrier injection in such transistors, are not yet well understood. In this letter, interfacing the 2H and 1T′ polytypes appropriately, we first model the “beta” (β) and the “gamma” (γ) phase boundaries, and demonstrate good agreement with experiential results. We then apply first-principles based density functional theory to calculate the electronic structures for those optimized geometries. We further employ non equilibrium Green's function formalism to evaluate the transmission spectra and the local density of states (LDOS) in order to assess the Schottky barrier nature of the phase boundaries. Our study reveals that while the γ boundary yields p-type Schottky barrier, the β boundary leads to the distinct symmetric Schottky barrier with an atomically sharp transition region. This understanding could be useful for designing high performance transistors using phase-engineered MoS2 crystals.
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20 June 2016
Research Article|
June 20 2016
Atomistic modeling of the metallic-to-semiconducting phase boundaries in monolayer MoS2
Dipankar Saha;
Dipankar Saha
a)
Nano-Scale Device Research Laboratory, Department of Electronic Systems Engineering,
Indian Institute of Science (IISc)
Bangalore, Bangalore 560012, India
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Santanu Mahapatra
Santanu Mahapatra
b)
Nano-Scale Device Research Laboratory, Department of Electronic Systems Engineering,
Indian Institute of Science (IISc)
Bangalore, Bangalore 560012, India
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a)
Electronic mail: dipsah_etc@yahoo.co.in
b)
Electronic mail: santanu@dese.iisc.ernet.in
Appl. Phys. Lett. 108, 253106 (2016)
Article history
Received:
March 15 2016
Accepted:
June 07 2016
Citation
Dipankar Saha, Santanu Mahapatra; Atomistic modeling of the metallic-to-semiconducting phase boundaries in monolayer MoS2. Appl. Phys. Lett. 20 June 2016; 108 (25): 253106. https://doi.org/10.1063/1.4954257
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