Seung-Cheol Lee

• PhD
• Group Leader at Korea Institute of Science and Technology

In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of experimental data and the complexity of high-dimensional feature spaces. Our approach employs the power of unsupervised...

This study investigates the thermal expansion coefficient of two-dimensional (2D) functionalized boron nitride (f-BN) materials using first-principles density functional theory (DFT). Two-dimensional materials, particularly hexagonal boron nitride (h-BN), have attracted significant attention due to their exceptional mechanical, thermal, and electro...

Metal halide perovskite solar cells have achieved dramatic improvements in their power conversion efficiency in the recent past. Since compositional engineering plays an important role in optimizing material properties, we investigate the effect of alloying at Cs and Pb sites on the energetics and electronic structure of CsPbI$_{3}$ using cluster e...

Interfacial engineering of semiconductor metal oxides offers a plethora of features to overcome the limitations of chemiresistive gas sensors, thereby increasing their practical viability. Herein, the SO2 sensing characteristics of NiO are modulated through the incorporation of NdNiO3, via a facile in situ synthesis of NiO/NdNiO3 nanostructures tha...

Accurately predicting the voltage of battery materials is essential for advancing energy storage technologies and designing more efficient, high-performance batteries. In this study, we developed a deep neural network (DNN) model to predict the average voltage of materials used in Li-ion, Na-ion, and other alkali-metal-ion batteries. A comprehensiv...

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively learn the joint distribution of atom types, fractional coordinates, and lattice structure of the crystal mate...

Dzyaloshinskii-Moriya interaction (DMI) plays a crucial role to stabilize the exotic topologically stable skyrmion spin-textures in the noncentrosymmetric crystals. The recent discovery of biskyrmions and skyrmions in the globally centrosymmetric crystals has raised debate about the role of the DMI in causing the spin textures, since DMI vanishes i...

Dzyaloshinskii-Moriya interaction (DMI) plays a crucial role to stabilize the exotic topologically stable skyrmion spin-textures in the noncentrosymmetric crystals. The recent discovery of biskyrmions and skyrmions in the globally centrosymmetric crystals has raised debate about the role of the DMI in causing the spin textures, since DMI vanishes i...

Transition metal dichalcogenides (TMDs) are a novel type of quantum materials that could be used in spintronics, optoelectronics, valleytronics and opto-valleytronics. The phenomena of spinto-charge conversion at the interface between sputtered magnetic materials and transition metal dichalcogenides have gained attention for designing fast and ultr...

Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the...

Recent developments in the magnetization dynamics in spin textures, particularly skyrmions, offer promising new directions for magnetic storage technologies and spintronics. Skyrmions, characterized by their topological protection and efficient mobility at low current density, are increasingly recognized for their potential applications in next-gen...

We investigated the Gilbert damping in La$_{0.7}$Sr$_{0.3}$MnO$_3$ (LSMO) and La$_{0.7}$Sr$_{0.3}$MnO$_3$/Pt (LSMO/Pt) heterostructures using first-principles calculations and Wannier interpolation techniques. Our work is motivated by recent experimental observations showing smaller Gilbert damping in LSMO/Pt films compared to their reference singl...

MAX phase is a family of ceramic compounds, typically known for their metallic properties. However, we show here that some of them may be narrow bandgap semiconductors. Using a series of first-principles calculations, we have investigated the electronic structures of 861 dynamically stable MAX phases. Notably, Sc2SC, Y2SC, Y2SeC, Sc3AuC2, and Y3AuC...

Magnetization dynamics in magnetic materials are well described by the modified semiclassical Landau-Lifshitz-Gilbert equation, which includes the magnetic damping α̂ and the magnetic moment of inertia Î, both usually being tensors, as key parameters. Both parameters are material specific and physically represent the timescales of damping of preces...

Electronic transport in monolayer MoS2 is significantly constrained by several extrinsic factors despite showing good prospects as a transistor channel material. Our paper aims to unveil the underlying mechanisms of the electrical and magneto-transport in monolayer MoS2. In order to quantitatively interpret the magneto-transport behavior of monolay...

Despite having favorable energetics and tunable optoelectronic properties, utilization of BaTiO3 (BTO) for photocatalytic reactions is limited by its absorption only in the ultraviolet region. To address this challenge, BTO is doped with iridium (Ir) to induce visible light absorption. The visible light-induced photocatalytic H2 generation efficien...

Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors , tackling the exchange and correlation enhancement factor complexities within Density Functional Theory (DFT). Our customized fu...

In this work, we report the results of density functional theory (DFT) calculations on a van der Waals (VdW) heterostructure formed by vertically stacking single-layers of tungsten disulfide and graphene (WS2/graphene) for use as an anode material in lithium-ion batteries (LIBs). The electronic properties of the heterostructure reveal that the grap...

Slow kinetics related to oxygen evolution reactions (OERs) are currently the main obstacle in developing effective and extremely stable oxygen electrocatalysts for alkaline water electrolysis cells.

MXenes are a promising class of two‐dimensional transition metal carbides, nitrides, and carbonitrides, widely utilized in diverse fields such as energy storage, electromagnetic shielding, electrocatalysis, and sensing applications. Their potential in chemical sensing is particularly noteworthy, where optimizing surface chemistry for strong interac...

Zinc monochalcogenides, including ZnO, ZnS and ZnSe, are crucial for various applications in optoelec-tronics and catalysis due to their exceptional optoelectronic properties. However, accurately predicting their electronic structures, especially the band gap and energy levels of Zn 3d states, remains a challenge. Traditional density functional the...

The realization of the spin Hall effect has opened new frontiers for the design of efficient memory storage devices facilitated by the conversion of charge currents to spin currents. Here, using the Kubo formula, we calculate the intrinsic spin Hall conductivity (SHC) of orthorhombic tin selenide (o-SnSe) under the influence of isotropic compressiv...

Multicomponent alloys are gaining significance as drivers of technological breakthroughs especially in structural and energy storage materials. The vast configuration space of these materials prohibit computational modeling using first-principles based methods alone. The cluster expansion (CE) method is the most widely used tool for modeling config...

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,...

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 this work, 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...

A new method for analyzing magnetization dynamics in spin textures under the influence of fast electron injection from topological ferromagnetic sources such as Dirac half metals has been proposed. These electrons, traveling at a velocity v with a non-negligible value of v/c (where c is the speed of light), generate a non-equilibrium magnetization...

Despite recent advances in colloidal quantum dot (CQD) photovoltaics, several challenges persist and hinder further improvements. In particular, the Fermi level mismatch between the iodide‐treated photoactive and thiol‐treated hole‐transporting CQD layers creates an unfavorable energy band for hole collection. Furthermore, the numerous surface crac...

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...

A new method for analysing magnetization dynamics in spin textures under the influence of fast electron injection from topological ferromagnetic sources such as Dirac half metals has been proposed. These electrons, traveling at a velocity $v$ with a non-negligible value of $v/c$ (where c is the speed of light), generate a non-equilibrium magnetizat...

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...

Ligands can control the surface chemistry, physicochemical properties, processing, and applications of nanomaterials. MXenes are the fastest growing family of two-dimensional (2D) nanomaterials, showing promise for energy, electronic, and environmental applications. However, complex oxidation states, surface terminal groups, and interaction with th...

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...

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...

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...

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...

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...

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...