Electro-thermal transport in disordered nanostructures: a modeling perspective.

Area of Science:

• Materials Science
• Computational Physics
• Device Engineering

Background:

• Emergence of novel atomic systems with amorphous active regions necessitates advanced device simulation strategies.
• Disordered phases, defects, and interfaces significantly impact device performance, requiring sophisticated physical models.
• Conductive bridging random access memories (CBRAM) are a key area where these challenges are prominent.

Purpose of the Study:

• To review and present a combined molecular dynamics and quantum transport approach for simulating devices with amorphous active regions.
• To investigate the critical role of electro-thermal effects in the performance of devices like CBRAM.
• To demonstrate a modeling methodology based on density functional theory and non-equilibrium Green's function formalism.

Main Methods:

• Combining molecular dynamics and quantum transport simulations.
• Utilizing density functional theory (DFT) for electronic structure calculations.
• Applying the non-equilibrium Green's function (NEGF) formalism to model quantum transport and electro-thermal effects.

Main Results:

• The proposed modeling approach accurately describes electro-thermal effects in CBRAM devices.
• Demonstrated the functionality of the DFT-NEGF method across three distinct CBRAM configurations.
• Highlighted the importance of accounting for amorphous phases, defects, and interfaces in device simulations.

Conclusions:

• The integrated molecular dynamics and quantum transport approach provides accurate insights into CBRAM performance.
• Electro-thermal effects are crucial and can be effectively modeled using DFT-NEGF.
• This methodology advances the simulation of novel atomic systems with complex active regions.