Journal
PHYSICAL REVIEW APPLIED
Volume 18, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevApplied.18.034045
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Funding
- European Union [829035]
- Italian Ministry of University and Research [2017SRYEJH 001]
- Crosslab Department of Excellence project
- GrapheneFlagship Core 3 [881603]
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This article proposes a computationally effective and physically sound method for modeling electron transport in 2D van der Waals heterostructures, and applies it to two practical electronic devices.
Several electronic and optoelectronic devices have been proposed in recent years based on vertical heterostructures of two-dimensional (2D) materials. The large number of combinations of available 2D materials and the even larger number of possible heterostructures require effective and predictive device -simulation methods, to inform and accelerate experimental research and to support the interpretation of experiments. Here, we propose a computationally effective and physically sound method to model elec-tron transport in 2D van der Waals heterostructures, based on a multiscale approach and quasiatomistic Hamiltonians. The method uses ab initio simulations to extract the parameters of a simplified tight-binding Hamiltonian based on a uniform three-dimensional lattice geometry that enables device simulations using the nonequilibrium Green's function approach in a computationally effective way. We describe the appli-cation and limitations of the method and discuss the examples of two use cases of practical electronic devices based on 2D materials, such as a field-effect transistor and a floating-gate memory, composed of molybdenum disulphide, hexagonal boron nitride and graphene.
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