Research & Activities

Tailoring Properties of 2D Materials

Explored the electronic behavior of MoS₂/WS₂ van der Waals heterostructures under strain and electric fields.

• Strain Engineering: The simulations reveal a transition from an indirect bandgap to a semi-metallic state under compressive strain, offering novel ways to tune electronic properties.

• Electric Field Modulation: Breakdown voltages under forward and reverse electric fields demonstrate the potential for field-controlled device design.

The featured figures illustrate how advanced DFT and dispersion-corrected (DFT-D3) methods capture these transformations, bridging computational insights with real-world device applications.

Molecular Dynamics Simulations: Grain Boundary Effects in TiO₂-Based ReRAM

In collaboration with a multidisciplinary team, this study, explored the impact of grain boundary orientations on resistive switching mechanisms in titanium dioxide (TiO₂)-based resistive random-access memory (ReRAM) devices. Using the LAMMPS molecular dynamics package, we investigated atomic-level dynamics under electric fields to understand the formation of conductive filaments critical for device performance. Temperature distribution and local defect dynamics were observed, providing insight into the Joule heating effect and filament stabilization.

This study also bridges experimental findings and computational insights, advancing the design and optimization of nanoscale ReRAM devices for non-volatile memory applications.

Phosphate Adsorption Studies on Goethite

Combined experimental analyses with advanced computational simulations to investigate phosphate adsorption on goethite surfaces reported on this research work. The Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations provided atomic-level insights that complemented our experimental findings, elucidating the enhanced adsorption capacity observed with aluminum substitution. Our simulations accurately modeled the electronic interactions and structural dynamics using sophisticated functionals such as the Generalized Gradient Approximation (GGA) and Perdew–Burke–Ernzerhof (PBE). This integrative approach underscores the significance of combining experimental and theoretical methods to deepen our understanding of adsorption mechanisms with potential applications in environmental remediation and agricultural management.

Molecular Dynamics Simulations: Silicon Oxide-Based ReRAM

We investigated the resistive switching mechanisms in silicon oxide (SiOx)-based resistive random-access memory (ReRAM) using molecular dynamics (MD) simulations combined with experimental validation. The study focused on charge migration and conductive filament formation at the atomic level under the influence of electric fields.

• Figure 1: Temperature distribution in the Cu/SiOx/Si system during the application of a local electric field, showcasing localized heating effects.

• Figure 2: Wigner–Seitz defect analysis highlighting the dynamic defect behavior in different channel widths under electric fields.

This study provides critical insights into the role of grain boundary dynamics and defect control in optimizing ReRAM performance. The findings bridge atomic-level simulations and experimental validations, contributing to the advancement of high-density non-volatile memory technologies.