Atomistic Modeling to Engineer Ohmic Contacts between Monolayer MoS2 and Transition Metals
- Resource Type
- Conference
- Authors
- Prashant, Kumar; Yerragudi, Pullaiah; Gupta, Dinesh; Nayak, Kaushik
- Source
- 2020 IEEE International Interconnect Technology Conference (IITC) Interconnect Technology Conference (IITC),2020 IEEE International. :64-66 Oct, 2020
- Subject
- Communication, Networking and Broadcast Technologies
Signal Processing and Analysis
Electric potential
Three-dimensional displays
Zirconium
Atomic layer deposition
Schottky barriers
Metals
Crystals
Ohmic contact
DFT
DOS
2D material TMDC
MoS2
- Language
- ISSN
- 2380-6338
First principle based atomistic simulations are carried out to study the contact interface between monolayer MoS 2 and transition metals. Density functional theory is used to calculate total energy at the contact interface, density of states and effective electrostatic potential to investigate elemental transition metals for Ohmic contact with transition metal dichalcogenides. Interface study of cubic lattice orientation with monolayer MoS 2 reveals that (100) plane for 3d group elements and (110) plane for 4d and 5d group elements exhibit stable configuration for Ohmic contact formation. The electronic density of states reveals the choice of suitable transition metals as appropriate electrode material for ideal Ohmic contact with MoS 2 monolayer, while the effective crystal potential calculation reveal the electronic potential energy discontinuity at the contact interface for engineering lowest Schottky barrier height.