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Charge Transport Calculation along Two‐Dimensional Metal/Semiconductor/Metal Systems
Author(s) -
Stan Gabriela BenMelech,
Dhaka Kapil,
Toroker Maytal Caspary
Publication year - 2020
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.201900105
Subject(s) - monolayer , semiconductor , transistor , chemistry , charge (physics) , metal , density functional theory , nanotechnology , optoelectronics , condensed matter physics , materials science , computational chemistry , voltage , electrical engineering , physics , engineering , organic chemistry , quantum mechanics
Two‐dimensional transistors are promising candidates for the next generation of nanoscale devices. Like the other alternatives, they also encounter problems such as instability under standard condition (STP), low channel mobility, small band gaps, and difficulty to integrate metal contacts. The latter poses a great challenge since metal/semiconductor interface significantly affects the transistor‘s performance. Some of these obstacles can be solved by using two‐dimensional transition metal di‐chalcogenides (TMDC) materials. In this study, we performed charge transport calculation based on density functional theory (DFT) followed by wave dynamics to evaluate the performance of six two‐dimensional TMDC metal/semiconductor/metal systems. Each semiconductor monolayer was laterally connected, at both ends to metal contacts consisting of VS 2 or FeS 2 monolayers. We found that charge transport was more efficient in systems containing a CrS 2 semiconductor monolayer compared to systems with MoS 2 or WS 2 as the semiconductor monolayer. The electronic characterization of the monolayer TMDC materials by DFT estimates well the trend in charge transport efficiency calculated using wave packet dynamics.