Seung-Cheol Lee

Korea Institute of Science and Technology | KIST · Electronic Materials Research Center

In this study, we address the significant challenge of overcoming limitations in the catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of the electrocatalytic performance. To tackle this issue, we investigate the potential of designing single-atom catalysts (SACs) on Mo2CO...

This article provides a review of recent developments in the field of 3d transition metal (TM) catalysts for different reactions including oxygen-based reactions such as Oxygen Reduction Reaction (ORR) and Oxygen Evolution Reaction (OER). The spin moments of 3d TMs can be exploited to influence chemical reactions, and recent advances in this area,...

In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched repre- sentation space. These models are often supervised in nature and using the property-specific training data, learn relation- ship between crystal structure and different...

We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE)-based Kohn-Sham density functional theory calculations (DFT-FE). This work provides an important direction toward extracting chemical bonding information from large-scale DFT calculations on materials systems...

BaTiO3 (BTO) typically demonstrates a strong n-type character with absorption only in the ultraviolet (λ ≤ 390 nm) region. Extending the applications of BTO to a range of fields necessitates a thorough insight into how to tune its carrier concentration and extend the optical response. Despite significant progress, simultaneously inducing visible-li...

Herein, we report the results of density functional theory (DFT) calculations on van der Waals (VdW) heterostructure formed by vertically stacking single-layers of tungsten disulfide and graphene (WS2/graphene) for employing them in Lithium-ion batteries (LIBs) as an anode material. The electronic properties of the heterostructure reveal that the g...

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they construct multi-graph by establishing edges between nearby atoms in 3D space and apply GNN to learn materials...

Hall scattering factors of Sc2CF2, Sc2CO2 and Sc2C(OH)2 are calculated using Rode's iterative approach by solving the Boltzmann transport equation. This is carried out in conjunction with calculations based on density functional theory. The electrical transport in Sc2CF2, Sc2CO2 and Sc2C(OH)2 is modelled by accounting for both elastic (acoustic and...

Monolayer silicene is a front runner in the 2D-Xene family, which also comprises germanene, stanene, and phosphorene, to name a few, due to its compatibility with current silicon fabrication technology. Here, we investigate the utility of 2D-Xenes for straintronics using the ab-initio density functional theory coupled with quantum transport based o...

In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of electrocatalytic performance. To tackle this issue, we investigate the potential of designing single-atom catalysts (SACs) on Mo$_2$CO$_2$...

BaTiO3 is typically a strong n-type material with tuneable optoelectronic properties via doping and controlling the synthesis conditions. It has a wide band gap that can only harness the ultraviolet region of the solar spectrum. Despite significant progress, achieving visible-light absorbing BTO with tuneable carrier concentration has been challeng...

Hydrogen-based fuels demand high-density storage that can operate at ambient temperatures. Pd and its alloys are the most studied metal hydrides for hydrogen fuel cell applications. This study presented an alternative Pd alloy for hydrogen storage that can store and release hydrogen at room temperature. The surface of the most commonly studied Pd (...

Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity of Ti2AC (A = Al, Ti, Cr, Mn, Fe, Co, Ni, Cu, and Zn) MAX phase and its alloys were studied. We found that hydr...

The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in Li-S, Li-ion batteries, conductive electrodes, hydrogen storage, and fuel cells, the low lattice thermal conductiv...

In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched representation space. These models are often supervised in nature and using the property-specific training data, learn relationship between crystal structure and different prop...

The oxygen deficient site on the catalyst has a strong impact on the activation of CO2 for the synthesis of dimethyl carbonate (DMC). The Co3O4/CeO2 catalyst exhibits multiple reduction behavior as cobalt metal species differ in the strength of their interaction with CeO2. This causes the surface reduction from Ce⁴⁺ to Ce³⁺ in solid solution Co-O-C...

Spin gapless semiconductors exhibit a finite band gap for one spin channel and a closed gap for another spin channel, and they have emerged as a new state of magnetic materials with a great potential for spintronic applications. The first experimental evidence for spin gapless semiconducting behavior was observed in an inverse Heusler compound Mn2C...

Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity of Ti2AC (A = Al,Ti, Cr, Mn, Fe, Co, Ni, Cu, and Zn) MAX phase and its alloys were studied. We found that hydro...

The Hall scattering factor of Sc2CF2, Sc2CO2 and Sc2C(OH)2 is calculated using Rode's iterative approach by solving the Boltzmann transport equation. This is carried out in conjunction with calculations based on density functional theory. The electrical transport in Sc2CF2, Sc2CO2, and Sc2C(OH)2 is modelled by accounting for both elastic (acoustic...

Spin gapless semiconductors exhibit a finite band gap for one spin channel and closed gap for other spin channel, emerged as a new state of magnetic materials with a great potential for spintronic applications. The first experimental evidence for the spin gapless semiconducting behavior was observed in an inverse Heusler compound Mn2CoAl. Here, we...

Finding the active center in a bimetallic zeolite imidazolate framework (ZIF) is highly crucial for the electrocatalytic oxygen evolution reaction (OER). In the present study, we constructed a bimetallic ZIF system with cobalt and manganese metal ions and subjected it to an electrospinning technique for feasible fiber formation. The obtained nanofi...

The development of efficient electrocatalysts for the water splitting process and understanding their fundamental catalytic mechanisms are highly essential to achieving high performance in energy conversion technologies. Herein, we have synthesised spinel nickel ferrite nanofibers (NiFe2O4-NFs) via an electrospinning (ES) method followed by a carbo...

Hydrogen-based fuels demand high-density storage that can operate under ambient temperatures. Pd and its alloys are the most investigated metal hydrides for hydrogen fuel cell applications. This study presented an alternative Pd alloy for hydrogen storage that can store and release hydrogen at room temperature. The surface of the most studied Pd (1...

We introduce introduces an open-source program for calculating the properties of solid solutions, “Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble” (P5Grand). P5Grand uses two main strategies to improve calculation efficiency: random configuration sampling and separate calculations of the strain energy...

We propose a general rule for estimating the magnetic moments of Co2(cobalt)-based Heusler alloys, especially when doped with late transition metals. We come up with a descriptor that can characterise both pure Co2YZ compounds and the doped ones with the chemical formula Co2Y1−xMxZ (M is the dopant) using online data for magnetic moments of Heusler...

Identifying the existence of specific functional groups in MXenes is a difficult topic that has perplexed researchers for a long time. We show in this paper that in the case of magnetic MXenes, the magneto-transport properties of the material provide an easy solution. One of the fascinating properties that MXenes offer is the realization of intrins...

We present an efficient scalable computational approach for conducting population analysis from Kohn-Sham density functional theory calculations (DFT) using adaptive spectral finite-element discretization. The proposed method is in the spirit of projected orbital population analysis and provides a unified real-space framework to treat both DFT calc...

Magnetic skyrmions are vortex-like spin textures, which can be manipulated by external stress or pressure via magnetoelastic effects. Here, we present the observation of isostructural phase transition in a biskyrmions host hexagonal MnNiGa at pressure P~ 4 GPa using pressure-dependent synchrotron x-ray powder diffraction (XRD) data analysis. Our XR...

Magnetic skyrmions are vortex-like spin textures, which can be manipulated by external stress or pressure via magnetoelastic effects. Here, we present the observation of isostructural phase transition in a biskyrmion host hexagonal MnNiGa at a pressure around 4 GPa using pressure-dependent synchrotron x-ray powder diffraction (XRD) data analysis. O...

Magnetic skyrmions are vortex‐like spin textures, which can be manipulated by external stress or pressure via magnetoelastic effects. Here, we present the observation of isostructural phase transition in a biskyrmions host hexagonal MnNiGa at pressure P∽ 4 GPa using pressure‐dependent synchrotron x‐ray powder diffraction (XRD) data analysis. Our XR...

The Hall scattering factor is formulated using Rode's iterative approach to solving the Boltzmann transport equation in such a way that it may be easily computed within the scope of ab-inito calculations. Using this method in conjunction with density functional theory calculations, we demonstrate that the Hall scattering factor in electron-doped Ti...

The outstanding properties of graphene have laid the foundation for exploring graphene-like two-dimensional systems, commonly referred to as 2D-Xenes. Amongst them, silicene is a front-runner owing to its compatibility with current silicon fabrication technologies. Recent works on silicene have unveiled its useful electronic and mechanical properti...

We present a deep-learning framework, CrysXPP, to allow rapid and accurate prediction of electronic, magnetic, and elastic properties of a wide range of materials. CrysXPP lowers the need for large property tagged datasets by intelligently designing an autoencoder, CrysAE. The important structural and chemical properties captured by CrysAE from a l...

Co2-based Heusler compounds are promising materials for spintronics applications due to their high Curie temperature, large spin polarization, large magnetization density, and exotic transport properties. In the present paper, we report the anomalous Hall effect (AHE) in a polycrystalline Co2FeAl Heusler compound using combined experimental and the...

Co2-based Heusler compounds are the promising materials for the spintronics application due to their high Curie temperature, large spin-polarization, large magnetization density, and exotic transport properties. In the present manuscript, we report the anomalous Hall effect (AHE) in a polycrystalline Co2FeAl Heusler compound using combined experime...

The Hall scattering factor is formulated using Rode’s iterative approach to solv- ing the Boltzmann transport equation in such a way that it may be easily computed within the scope...

The development of highly efficient electrode materials for the electro-catalytic oxidation of phenol from waste-water is a primary goal of environmental protection. In the present work, we have studied different metal sulphides (CoS, FeS, NiS,CuS) for phenol degradation. Using the density functional theory (DFT) based approach, we have studied the...

We present a modular and extendable software suite, DJMol, for performing molecular simulations and it is demonstrated with DFTB+, Siesta, Atomic Simulation Environment, and OpenMD codes. It supports many of the standard features of an integrated development environment and consists of a structure builder and viewer, which could be connected with t...

Adsorption energy scaling relationships have now developed beyond their original form, which was more targeted towards the optimization of catalytic sites and the reduction of computational costs in simulations. The recent surge of interest in the adsorption energy scaling relations is to explore the surfaces beyond the transition metals (TMs) as w...

Formation of galvanic cells between constituent phases is largely responsible for corrosion in Mg-based alloys. We develop a methodology to calculate the electrochemical potentials of intermetallic compounds and alloys using a simple model based on the Born-Haber cycle. Calculated electrochemical potentials are used to predict and control the forma...

Decreasing the thermal conductivity of a thermoelectric material is always a prerequisite for its potential application. Using first-principle calculations, we examine the magnetism-induced change in lattice thermal transport in bismuth telluride. The source of magnetic moment, Cr in the doped system, weakly magnetizes the coordinated Te atoms to m...

Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). However, further enhancement of the photocatalytic activity in this material could be envisaged th...

The number of published articles in the field of materials science is growing rapidly every year. This comparatively unstructured data source, which contains a large amount of information, has a restriction on its re-usability, as the information needed to carry out further calculations using the data in it must be extracted manually. It is very im...

We present a deep-learning framework, CrysXPP, to allow rapid prediction of electronic, magnetic and elastic properties of a wide range of materials with reasonable precision. Although our work is consistent with several recent attempts to build deep learning-based property predictors, it overcomes some of their limitations. CrysXPP lowers the need...

High electron mobility transistors built using \(\hbox {In}_{0.52}\hbox {Al}_{0.48}\hbox {As}\)/\(\hbox {In}_{0.53}\hbox {Ga}_{0.47}\hbox {As}\) on InP substrates are currently being investigated for numerous applications due to their favorable performance for microwave, optical and digital applications. We present a detailed and comprehensive stud...

We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well-known crystal orbital overlap population and crystal orbital Hamilton population, provide insight into the distribu...

The lack of time-reversal symmetry and Weyl fermions give exotic transport properties to Co-based Heusler alloys. In the present study, we have investigated the role of chemical disorder on the variation of Weyl points in Co$_2$Ti$_{1-x}$V$_{x}$Sn magnetic Weyl semimetal candidate. We employ the first principle approach to track the evolution of th...

We present a module to calculate the mobility and conductivity of semiconducting materials using Rode’s algorithm. This module uses a variety of electronic structure inputs derived from the Density Functional Theory (DFT). We have demonstrated good agreement with experimental results for the case of Cadmium Sulfide (CdS). We also provide a comparis...

Incessantly increasing capabilities of Density Functional Theory(DFT) to interpret and predict materials properties have established it as an important method in the domain of materials simulations. This naturally attracts several users beyond conventional computational theorists. In this work, we introduce Comprehensively INtregrated Environment f...

The solid solution of BexMg1-xO is examined as a candidate for high-κ dielectric by considering the dielectric constant, bandgap, and phase stability at the same time. Using Ab initio calculations including phonon calculations, the subtle interrelation between atomic structure and electrical properties is elucidated. Due to the different stable pha...

Chemisorption on ferromagnetic and non-magnetic surfaces is discussed within the Newns- Anderson-Grimley model along with the Stoner model of ferromagnetism. In the case of ferro- magnetic surfaces, the adsorption energy is formulated in terms of the change in surface mag- netic moments. Using such a formulation, we address the issue of how an adso...

This work proposes an efficient and accurate methodology of ab initio thermodynamics to predict phase diagrams of III–V pseudobinary systems. The innumerable configurations of solid solutions are efficiently considered while maintaining accuracy by calculating the energies of freely relaxed configurations with the combined methodology using density...

We systematically investigated the structural phase transition of a Li[Ni1/3Co1/3Mn1/3]O2 (NCM) cathode material depending on the state of charge (SOC) using cluster expansion Monte Carlo simulation (CE-MCS) combined with density functional theory (DFT). Considering the charging/discharging process involving lithium intercalation/deintercalation, t...

Structural studies of Fe2P powder is done using X-ray diffraction data. In addition to the pure hexagonal phase, we noticed the existence of an additional phase in pristine Fe2P powder. The additional phase is found to be Fe3P-type tetragonal phase as confirmed by two phases Rietveld analysis of XRD data of ball milled powder. The heat treatment me...

Structural studies of Fe2P powder is done using X-ray diffraction data. In addition to the pure hexagonal phase, we noticed the existence of an additional phase in pristine Fe2P powder. The additional phase is found to be Fe3P-type tetragonal phase as confirmed by two phases Rietveld analysis of XRD data of ball milled powder. The heat treatment...

The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we analyze the decisive role of surface orientation on indium segregation. Further, our calculations reveal that the va...

The number of published articles in the field of materials science is growing rapidly every year. This comparatively unstructured data source, which contains a large amount of information, has a restriction on its re-usability, as the information needed to carry out further calculations using the data in it must be extracted manually. It is very im...

We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known crystal orbital overlap population and crystal orbital Hamilton population, provide insight into the distribu...

Decreasing thermal conductivity of a thermoelectric material is always a prerequisite for its potential application. Using first-principle calculations, we examine the magnetism induced change in lattice thermal transport in bismuth telluride. The source of magnetic moment, Cr in the doped system, weakly magnetizes the coordinated Te atoms to make...

The chemisorption energy is formulated in terms of the change in surface magnetic moments. Using such formulation, we address the question of how the strength of binding of an adsorbate depends on the surface magnetic moments and vice versa. Our results indicates a possible adsorption energy scaling relationship in terms surface magnetic moments. W...

High electron mobility transistors (HEMT) built using In\textsubscript{0.52}Al\textsubscript{0.48}As/In\textsubscript{0.53}Ga\textsubscript{0.47}As on InP substrates are a focus of considerable experimental studies due to their favourable performance for microwave, optical and digital applications. We present a detailed and comprehensive study of s...

Using machine learning (ML) approach, we unearthed a new III–V semiconducting material having an optimal bandgap for high-efficient photovoltaics with the chemical composition of Gallium–Boron–Phosphide (\(\hbox {GaBP}_{2}\), space group: \(\hbox {Pna2}_{1}\)). ML predictions are further validated by state-of-the-art ab initio density functional th...

The scaling relationships between the adsorption energies of different reaction intermediates have a tremendous effect in the field of surface science, particularly in predicting new catalytic materials. In the last few decades, these scaling laws have been extensively studied and interpreted by a number of research groups which makes them almost u...

We propose transition metal substituted Fe2P as a new promising material for spin-transfer torque magnetic random-access memory (STT-MRAM) application. Using first-principles calculations based on density functional theory and Monte Carlo simulations, we demonstrate that this material can be used as a ferromagnetic electrode in the magnetic tunnel...

Finding the ``ideal" catalyst is a matter of great interest in the communities of chemists and material scientists, partly because of its wide spectrum of industrial applications. Information regarding a physical parameter termed ``adsorption energy", which dictates the degrees of adhesion of an adsorbate on a substrate is a primary requirement in...

We present a comprehensive investigation of semi-classical transport properties of n-type ternary compound AlGaAs2, using Rode's iterative method. Four scattering mechanisms, have been included in our transport calculation, namely, ionized impurity, piezoelectric, acoustic deformation and polar optical phonon (POP). The scattering rates have been c...

First-principles theoretical analysis of the catalytic activity of van der Waals hetero-structures of 1H-MoS2 and graphene substituted with three chemical types of nitrogen species (i) Graphitic (G), (ii) Pyridinic (Pn) and (iii) Pyrrolic (Pr), for application in catalysis of hydrogen evolution reaction (HER) has been presented. Graphitic and pyrro...

The scaling relationships between the adsorption energies of different reaction intermediates have a tremendous effect in the field of surface science, particularly in predicting new catalytic materials. In the last few decades, these scaling laws have been extensively studied and interpreted by a number of research groups which makes them almost u...