Multi-scale modeling of 2D GaSe FETs with strained channels

Area of Science:

• Computational Nanoelectronics
• Materials Science
• Condensed Matter Physics

Background:

• Intense experimental research on bidimensional materials (2DMs) devices requires robust theoretical tools.
• Existing multi-scale computational nanoelectronics lack integrated simulation tools bridging atomistic and mesoscopic levels.
• Accurate modeling is crucial for understanding and predicting the performance of state-of-the-art 2DM devices.

Purpose of the Study:

• To address the gap in multi-scale simulation tools for 2DM devices.
• To present a novel approach combining atomistic calculations with semi-classical drift-diffusion transport.
• To demonstrate the tool's capability in analyzing the impact of material properties on device performance.

Main Methods:

• Developed a multi-scale simulation approach.
• Integrated fine-level material calculations with a semi-classical drift-diffusion transport model.
• Applied the approach to analyze field-effect transistors with strained 2D channels.

Main Results:

• The multi-scale approach effectively captures crystal structure changes and their impact on device performance.
• Demonstrated that strain in monolayer Gallium Selenide (GaSe) enhances carrier conduction.
• Verified that strain can mimic chemical doping effects in 2D materials.

Conclusions:

• The proposed multi-scale approach bridges different levels of abstraction for 2DM device modeling.
• This tool holds significant potential for theoretical modeling of advanced 2DM-based electronic devices.
• Strain engineering in 2DMs offers a promising route for device performance enhancement and functional tuning.