Advanced Smart Materials Research Laboratory (ASMRL) Center

Bridging theoretical computation and empirical synthesis. ASMRL accelerates the discovery of next-generation optoelectronics, energy storage, and superconducting systems through rigorous ab initio modeling and high-temperature fabrication.

ASMRL Facilities & Research

Loop

Quantum Mech.

Theoretical foundation & wavefunctions

DFT Modeling

HPC structural phase simulations

Synthesis

1750°C Furnace & physical fabrication

Iterative Discovery Pipeline

Theoretical predictions actively feed physical synthesis, validating structural models in real-time.

Core Focus Areas

Targeted Material Discovery

Photovoltaics & Energy Storage

Computational design and physical synthesis of highly stable, cost-effective novel solar absorbers (perovskite structures). Parallel development of high-capacity solid-state hydrogen storage networks.

Thermodynamics & Superconductivity

Investigating structural phase transitions for magnetocaloric refrigeration to enable eco-friendly cooling. Ab initio structural modeling of complex lattices to develop high-temperature superconductors.

Optoelectronic Semiconductors

Rigorous electronic structure calculations and characterization of ultra-wide-bandgap materials (e.g., Ga₂O₃) for high-power electronics, alongside fundamental III-V optoelectronic materials (e.g., GaAs).

Spintronics & Topological Quantum Materials

First-principles calculation of magnetic anisotropy, spin-orbit coupling, and electron transport in novel 2D lattices and spin-gapless semiconductors. Exploring non-trivial topological phases and Dirac/Weyl semimetals for next-generation quantum computing architectures and low-power memory devices.

Surface Science & Electrocatalysis

Atomistic modeling of surface adsorption energies and reaction pathways targeting the Oxygen Evolution (OER) and Hydrogen Evolution Reactions (HER). Designing and characterizing transition-metal-based single-atom catalysts to drive highly efficient electrochemical water splitting and carbon reduction.

Waste-Heat Recovery & Thermoelectrics

Computational modeling of electron-phonon interactions, band engineering, and lattice thermal conductivity to maximize the dimensionless figure of merit (zT) in nanostructured alloys. Synthesizing advanced thermoelectric generators for scalable industrial waste-heat conversion.

Ferroelectrics & Piezoelectric Actuation

DFT-driven prediction of spontaneous polarization, domain wall dynamics, and electromechanical coupling coefficients in novel, lead-free piezoelectric ceramics. Development of responsive smart materials for extreme-environment industrial sensing, acoustic transducers, and micro-electromechanical systems (MEMS).

Low-Dimensional & 2D Heterostructures

Investigating the strain-engineered electronic and optical properties of transition metal dichalcogenides (TMDCs) and MXenes. Simulating van der Waals heterostructures to discover tunable band alignments for ultra-compact, next-generation nanoscale optoelectronics and flexible energy devices.

Technical Baseline

Closed-Loop Laboratory Resources

Theoretical Computation

Architecture: Custom HPC clusters driven by AMD Ryzen Threadripper processors (7000/9000 Series) with 1TB+ combined RAM.
GPU Acceleration: Enterprise-grade NVIDIA RTX 6000 Pro, RTX 4090 arrays, and NVIDIA A100 Ampere for fast FP64 calculations dedicated to parallelized tensor operations.
Methodology: Density Functional Theory (DFT) and AI/ML-driven quantum material simulations.

Empirical Synthesis

Thermal Processing: Precision Nabertherm High-Temperature Furnace (rated to 1750°C).
Fabrication: End-to-end capabilities including Ball Mill, Hydraulic Presser, Sonicator, and Laurell Spin Processor.
Characterization: Advanced Keithley Source Measure Unit (SMU) system and calibrated Solar Simulator for optical validation.

Partnerships

Collaboration

1. Computational Materials Science & HPC Integration

We facilitate the exchange of theoretical workloads and computational infrastructure to execute high-throughput material screening and structural modeling.

Algorithmic Workflows: Collaborative deployment of Density Functional Theory (DFT) and first-principles calculations targeting electronic, optical, and thermodynamic properties.
HPC Resource Synergy: Shared utilization or allocation of GPU/CPU compute nodes optimized for Linux-based simulation environments (e.g., Quantum ESPRESSO, CASTEP).
AI & Machine Learning: Joint ventures focused on integrating machine learning potentials and predictive AI models into the solid-state discovery pipeline to bypass traditional computational bottlenecks.

2. Experimental Synthesis & Advanced Characterization

We bridge the theoretical-empirical gap by partnering with laboratories and facilities capable of complementary physical validation.

Material Synthesis: Co-development of physical synthesis protocols, including solid-state reactions, thin-film deposition, and nanostructure fabrication for predicted novel materials.
Diagnostic Exchange: We provide high-throughput theoretical screening and initial physical synthesis of novel structures. To validate these models, we actively seek partnerships with specialized experimental facilities to process our samples through high-resolution diagnostic hardware, specifically X-ray diffraction (XRD) and transmission electron microscopy (TEM).

3. Industrial R&D and Enterprise Technology Transfer

We partner with private sector entities and engineering firms to translate foundational solid-state physics into scalable, commercial-grade hardware.

Targeted Commercialization: Collaborative scaling of laboratory-tested materials for enterprise applications, specifically high-efficiency photovoltaics (perovskite stability optimization), solid-state hydrogen storage networks, and wide-bandgap optoelectronics.
Contractual High-Fidelity Screening: Operating as a specialized computational backend for enterprise R&D pipelines, providing rapid theoretical validation of material viability before physical prototyping.

Analysis Workstation

Placeholder slot for the Analysis Workstation module. Future interactive 3D model will be integrated here.

Coming Soon

Personnel Structure

Md. Firoze H. Haque, PhD

Principal Investigator

Associate Professor & Chairperson

Department of Mathematics and Physical Sciences

BRAC University

f.haque@bracu.ac.bd

LinkedIn | ORCID Scopus

SDGs Focus

Muhammad Lutfor Rahman, M.Phil. (BUET)

Co-Investigator

Assistant Professor

Department of Mathematics and Physical Sciences

BRAC University

mlrahman@bracu.ac.bd

Google Scholar

SDGs Focus

Dholon Kumar Paul, M.Sc. (BUET)

Research Assistant

Department of Mathematics and Physical Sciences

BRAC University

dholon.paul@bracu.ac.bd

LinkedIn Twitter | Google Scholar ORCID ResearchGate

SDGs Focus

Join ASMRL

We occasionally have openings for rigorous undergraduate and M.Sc. researchers within the MPS department. Candidates with baseline proficiencies in Python, Linux, or solid-state physics should apply.

Contact via Institutional Mail.

Institutional Partnerships

Solid State Lab, BUET: Collaborative research on structural/magnetic properties of solid-state systems.
Department of Physics, Dhaka University: Collaborative initiatives focusing on advanced material characterization and fundamental solid-state physics research.
Atomic Energy Commission, Bangladesh: Joint investigations into advanced materials utilizing specialized analytical techniques and facilities.

Members

Current & Alumni Researchers

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Description for update 10.

Advanced Smart Materials Research Laboratory (ASMRL) Center

Core Focus Areas

Photovoltaics & Energy Storage

Thermodynamics & Superconductivity

Optoelectronic Semiconductors

Spintronics & Topological Quantum Materials

Surface Science & Electrocatalysis

Waste-Heat Recovery & Thermoelectrics

Ferroelectrics & Piezoelectric Actuation

Low-Dimensional & 2D Heterostructures

Selected High-Impact Publications

An integrated DFT + U and device simulation design of doped CsGeCl3 for high efficiency flexible solar absorbers

Impact of doping and hydrostatic pressure on structural, electronic, optical, and mechanical properties of novel double halide perovskite Cs2LiGaBr6

DFT investigations into the physical properties of a MAB phase Cr4AlB4

Thesis Works

Thesis Archive

Technical Baseline

Theoretical Computation

Empirical Synthesis

Partnerships

1. Computational Materials Science & HPC Integration

2. Experimental Synthesis & Advanced Characterization

3. Industrial R&D and Enterprise Technology Transfer

Infrastructure

Resources & Interactive Equipment

High-Performance Computing Cluster

Nabertherm High-Temperature Furnace

Solar Simulator

Spin Processor

Ball Milling Machine

Hydraulic Press

Glovebox System

Chemical Fume Hood

Ultrasonic Sonicator

Analysis Workstation

Personnel Structure

Md. Firoze H. Haque, PhD

Muhammad Lutfor Rahman, M.Phil. (BUET)

Dholon Kumar Paul, M.Sc. (BUET)

Join ASMRL

Institutional Partnerships

Members

Lab Momentum & Updates

Scientific Reports Acceptance

HPC Cluster Expansion

Thesis Defense Success

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An integrated DFT + U and device simulation design of doped CsGeCl₃ for high efficiency flexible solar absorbers

Impact of doping and hydrostatic pressure on structural, electronic, optical, and mechanical properties of novel double halide perovskite Cs₂LiGaBr₆

DFT investigations into the physical properties of a MAB phase Cr₄AlB₄