Research Areas

Built on first-principles, shaped by curiosity

Our research spans functional materials in both solid-state and organic systems, where physics, and AI-guided computations converge to reveal mechanisms that guide design, predict behavior for real-life applications. Materials of interest encompass perovskites, two-dimensional materials, heterostructures, organic counterparts, hybrid organic–inorganic platforms shaped by chemical synchronization. Physics-based approaches draw on first-principles simulations such as density functional theory, molecular dynamics, ab initio molecular dynamics, embedded within multiscale frameworks that connect atomistic insight to emergent behavior. AI methodologies range from statistical learning to neural architectures, large language models, Bayesian inference, causal modeling and uncertainty quantification. A central goal is to bring theory, computation, and experiment into close dialogue, using each to sharpen the others and capture the nuanced physics that governs real materials.

*Conceptual illustration generated with AI assistance

Materials physics to devices

Physical themes: Coupled lattice-charge-spin physics, symmetry and defect control, emergent functional responses

Functional oxides

Physics in focus: We study ferroic, multiferroic, correlated phenomena arising from symmetry breaking, coupled order parameters in complex oxides. Emphasis lies on mechanisms governing switching behavior, coupling strength, stability under external stimuli, with direct implications for device functionality.

Physical themes: Reduced dimensionality, quantum confinement effects, tunable electronic and optical behavior

Two-dimensional materials

Physics in focus: We address how reduced dimensionality modifies band topology, screening, excitonic interactions in atomically thin systems. Quantum confinement, symmetry lowering, interfacial coupling determine carrier transport, optical selection rules, tunability under external fields. These characteristics amplifies interaction-driven physics, enabling emergent electronic behavior inaccessible within bulk crystalline environments.

Heterostructures

Physical themes: Interfacial coupling, band alignment and proximity effects, emergent properties beyond constituent layers or building blocks

Physics in focus: We study how interfacial coupling reshapes band alignment, charge transfer, proximity-induced order in layered heterostructures. Interlayer hybridization, symmetry mismatch, moiré potentials give rise to emergent states such as interfacial superconductivity, topological textures, vortices, skyrmions beyond the properties of individual constituents, enabling unconventional functionalities.

Physical themes: Molecular-electronic coupling, chemical tunability, adaptive functionality

Organic counterparts

Physics in focus: We study how molecular–electronic coupling governs charge localization, transport, polarization in molecular systems. Conformational dynamics, vibronic interactions, chemical tunability dictate nontrivial electronic response far from rigid-lattice limits. Resolving these mechanisms establishes routes toward adaptive molecular functionality with device relevance.

Hybrid systems

Physical themes: Interfacial chemical-electronic coupling, synchronized structural dynamics, material responses

Physics in focus: We investigate how chemical synchronization across organic–inorganic interfaces governs charge transfer, polarization, lattice response in hybrid systems. Competing timescales, interfacial coupling, structural adaptability give rise to emergent behavior beyond purely molecular or inorganic limits. Resolving these mechanisms enables controllable hybrid functionality with relevance for energy and neuromorphic devices.

Theory-experiment runs

Theory-driven constructs

Abstractions that carry theoretical structures into measurable quantity in an efficient manner

Agentic workflows

Closing the loop between hypothesis, action, and evidence through adaptive AI

Integrated infrastructure

Shared backbone linking computation, data, and instrumentation

Physics-based approaches

Theory & simulations

Electronic structure theory: Density functional theory, beyond-DFT corrections, many-body treatment, strongly interacting regimes
Atomistic: Molecular dynamics, ab initio molecular dynamics, lattice fluctuations, non-equilibrium evolution
Mesoscopic: Effective Hamiltonians, phase-field formalisms, collective excitations
Multiscale: Hierarchical coupling of quantum-level with continuum descriptions to bridge microscopic mechanisms with measurables

AI methodologies

Physics-aware learning

Inference & Uncertainty

Representations & Foundation models

Causal & Human-guided reasoning

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