Simulation of electrical rectification effect in two-dimensional MoSe₂/WSe₂lateral heterostructures.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanoscience

Background:

• Two-dimensional (2D) transition metal dichalcogenides (TMDs) lateral heterostructures show promise for electronic and optical applications.
• Electron transport in these heterostructures can be precisely controlled through design.

Purpose of the Study:

• To construct and investigate the electronic properties of a monolayer MoSe₂/WSe₂ lateral heterostructure.
• To explore the factors influencing the electrical rectification ratio (ERR) in this 2D heterostructure.

Main Methods:

• Utilized Extended Huckel Theory (EHT) to study current-voltage characteristics under varying conditions (carrier density, atomic replacement, interface angles).
• Employed Density Functional Theory (DFT) combined with the non-equilibrium Green's function (NEGF) method to analyze electronic properties.

Main Results:

• Achieved a significant electrical rectification ratio (ERR) between 200 and 800.
• Identified electronic state distribution differences, asymmetric transmission coefficients, and band bending as key factors for rectification.
• Demonstrated that interfacial energy barrier adjustments enhance rectification but can decrease ERR due to increased scattering and reduced ambipolarity.

Conclusions:

• The study provides theoretical insights into optimizing 2D electronic diode devices.
• Precise control over the rectification effect in MoSe₂/WSe₂ heterostructures is achievable through material design and parameter tuning.