Computational Materials Unit at KU
Computational Materials Science
We use first-principles calculations to understand defects, hydrogen storage and sensing, and energy materials.
Research with atomic-scale clarity
Led by Pakpoom Reunchan at Kasetsart University, the Computational Materials Unit uses first-principles electronic-structure calculations and density-functional theory (DFT) to understand and design functional materials. Our research focuses on n-type and p-type transparent conducting oxides, defect physics in semiconductors, and hydrogen-related phenomena in materials. We also investigate two-dimensional and porous materials for gas sensing—particularly applications in agriculture and food safety—and for hydrogen storage.
Research
Our core research uses first-principles calculations to understand semiconductor defects, hydrogen storage, gas sensing, and photocatalytic materials. We are also developing beyond-lithium battery anodes.
We study how vacancies, impurities, and their complexes control conductivity and optical response in semiconductors and oxides. Hybrid DFT, charge-neutrality analysis, migration barriers, and vibrational signatures connect atomic defects to experiments. Our work also examines surface stability and morphology, including oxygen-pressure effects in PbO₂.
We investigate molecular hydrogen binding in porous graphene, carbon nitrides, and layered chalcogenides. Metal decoration and electric fields tune adsorption strength, while thermodynamic analysis tests the balance between storage capacity and reversible release.
We investigate how metal doping tunes the response of carbon-nitride and boron–carbon–nitride monolayers to gas molecules. Our studies of C₃N and BNC₂ connect adsorption, charge transfer, electronic response, and recovery time to selective detection, with particular interest in agricultural biomarkers.
We use hybrid density-functional calculations to understand how doping and alloying alter light absorption, carrier compensation, and band-edge positions. Our studies of Cr-doped and codoped SrTiO₃, Ag₃AsO₄, and Ag₃PO₄ establish design principles for visible-light-responsive photocatalytic oxides.
We are exploring carbon allotropes and two-dimensional layered anodes for emerging rechargeable batteries, with particular interest in sodium-ion systems. This direction builds on our experience in adsorption, diffusion, and electronic-structure calculations.
Questions we are exploring
Work in progress. Publications from this direction will be added as they become available.
Supporting collaborations
Collaborative studies complement these core themes, including lithium diffusion in MXenes, proton-conducting titanates, pseudocapacitors, gas-separation membranes, electrochemical sensing, and solar-cell interfaces.
Graduate opportunities
We welcome motivated students interested in computational materials science, first-principles calculations, semiconductor defects, hydrogen storage, battery materials, and gas sensing.
Contact Pakpoom Reunchan →Department of Physics · Kasetsart UniversityNews
Research milestones, new publications, and noteworthy progress from our group.
Published paper
Supparat Charoenphon, Audomsak Sripothongnack, Sukit Limpijumnong, and Pakpoom Reunchan
Now published in Physical Review Materials, this screened-hybrid-DFT study shows that substitutional Cl and F can act as shallow, kinetically stable donors in ZnO while clarifying defect association, compensation, migration, and carrier concentrations.
Selected publications
Physical Review Materials 10, 084602
Surfaces and Interfaces, 109055
Journal of Applied Physics 139 (3), 035701
Journal of Energy Storage 143, 119608
Surfaces and Interfaces 80, 108318
Activities
Conferences, workshops, and group activities that strengthen our research community and collaborations.
Conference · Korat, Thailand
The Computational Materials Unit attended ANSCSE29 in Korat, sharing ideas and connecting with Thailand’s scientific computing community.
Conference · Yokohama, Japan
Members of the Computational Materials Unit joined ACCMS-11 in Yokohama, presenting research on hydrogen adsorption, gas sensing, and defect physics while connecting with the international computational materials community.
People
The unit brings together a principal investigator, research collaborators, and graduate students working across physics, materials science, and computation.
Principal Investigator
Pakpoom Reunchan is an Associate Professor of Physics at Kasetsart University and Principal Investigator of the Computational Materials Unit. He earned his Ph.D. in Physics from Suranaree University of Technology, where his doctoral research focused on first-principles studies of defect complexes in semiconductors. His international research experience includes a visiting appointment at the University of California, Santa Barbara, followed by postdoctoral fellowships at the Asia Pacific Center for Theoretical Physics in South Korea and the National Institute for Materials Science in Japan. His research applies density-functional theory and advanced first-principles methods to defect physics, transparent conducting oxides, hydrogen in materials, gas sensing, and hydrogen-storage materials.
Current students
Low-dimensional materials for hydrogen storage and gas sensing.
Two-dimensional materials for agricultural and toxic-gas sensing, and beyond-lithium battery anodes.
First-principles studies of transition metal dichalcogenides (TMDs) for toxic-gas sensing.
Alumni
Collaborators
Department of Physics · Kasetsart University
Energy materials and first-principles modeling
Department of Physics · Kasetsart University
Computational materials and electronic structure
Department of Physics · Kasetsart University
Energy storage and computational materials modeling
Contact
