Thông tin nhà nghiên cứu KH&CN

High Curie temperature and perpendicular magnetic anisotropy in Mn-doped MoSe2 monolayer induced by O and S impurities

Effects of vacancy defects and hole doping on the electronic and magnetic properties of InTe monolayer: A first-principles study

A systematic study of the NaMnAs half-Heusler compound from bulk to (001) surfaces as promising spintronic materials

Structural, electronic, and magnetic properties of bulk and (001) surfaces NaFeAs half-Heusler alloy: A first-principles study

Tuning the electronic and magnetic properties of Germanium-substituted Armchair and Zigzag graphene nanoribbons: A comprehensive DFT investigation

Termination-dependent electronic and magnetic properties of NaMnAs (001) surface

Electronic and magnetic properties of HfO2 and HfMnO2: First priniciples prediction

A systematic study of GaSe monolayer doped/codoped with transition metals (Mn and Fe) and pnictogen atoms (P and As)

DFT Study of Cation Selection Mediated by Functionalized MOenes as Anode Materials for Water Desalination

Functionalization of SnS2 monolayer towards spintronic applications by doping with FeXn (X = C and N; n = 1, 3, and 6) clusters

Pnictogen Atom Substitution to Modify the Electronic and Magnetic Properties of SiS2 Monolayer: A DFT Study

Doping Janus MoSSe monolayer with Al/Ga and P/As atoms, and their clusters: effective methods for the band structure and magnetism engineering

Band structure and magnetism engineering of InSe monolayers through doping with IVA-and VA-group atoms: role of impurities

Electronic and magnetic properties of GeP monolayer modulated by Ge vacancies and doping with Mn and Fe transition metals

Antiferromagnetic semiconductor nature in a GeS2 monolayer doped with Mn and Fe transition metals

Electronic and magnetic properties of the HfO2 monolayer engineered by doping with transition metals and nonmetal atoms towards spintronic applications

Modifying the Electronic and Magnetic Properties of ZrO2 Monolayer Through Sp Doping: A First-Principles Study

Synergistic effects of vacancy and doping at ge sublattices on the electronic and magnetic properties of new Janus Ge2PAs monolayer

Magnetism Engineering in MoS2 Monolayer Through Doping with Superhalogens

d0 magnetism engineering in the low-buckled hexagonal SiS monolayer: A first-principles study

Inducing feature-rich electronic and magnetic properties in PtSe2 monolayer via doping with TMXn clusters (TM= Mn and Fe; X= N and P; n= 3 and 6): A first-principles study

Electronic and magnetic properties of Janus ZrSSe monolayer doped with V impurity and VX3 (X= C, N, O, and F) clusters

Unraveling effects of manganese and oxygen substitution on electronic and magnetic properties of ZrS2 monolayer

Exploration of new Janus GeBrI monolayer for optoelectronic and spintronic applications

Effects of vacancy and Ge substitution in Janus Si2PAs monolayer: site-dependent electronic and magnetic properties

Layer-dependent topological surface states in BiSb

Searching for new two-dimensional spintronic materials: Doping-induced magnetism in graphene-like SrS monolayer

Point defects in hexagonal SiP monolayer: A systematic investigation on the electronic and magnetic properties

Regulating the electronic and magnetic properties of a SnSSe janus monolayer toward optoelectronic and spintronic applications

Inducing d0 magnetism in new SrCl2 monolayer towards spintronic applications

Atomic-scale description of 2D Janus MoSO and MoSeO formation: oxidation patterns and band-gap engineering

A systematic study of TMOn (TM= V, Cr, Mn, and Fe; n= 3 and 6) clusters embedded in a PtS2 monolayer

Antiferromagnetism in GaS monolayer doped with TM–TM atom pairs (TM= V, Cr, Mn, and Fe)

A systematic investigation of chromium and vanadium impurities in a Janus Ga2SO monolayer towards spintronic applications

Vacancy-and doping-mediated electronic and magnetic properties of PtSSe monolayer towards optoelectronic and spintronic applications

Controlling the electronic and magnetic properties of the GeAs monolayer by generating Ge vacancies and doping with transition-metal atoms

Adsorption effects of acetone and acetonitrile on defected penta-PdSe2 nanoribbons: a DFT study

Rich essential properties of silicon-substituted graphene nanoribbons: A comprehensive computational study

Engineering the half-metallic and magnetic semiconductor natures in gallium phosphide monolayer towards spintronic applications

Two-dimensional antiferromagnetic nodal-line semimetal and spin Hall effect in MnC4

Functionalization of boron phosphide monolayers for spintronic applications by doping with alkali and alkaline earth metals

Realizing new 2D spintronic materials from the non-magnetic 1T-PdO2 monolayer through vacancy defects and doping

n/p-doping in buckled honeycomb InAs monolayer using IVA-group impurities

Electronic and magnetic properties of GeS monolayer effected by point defects and doping

Hole doping at Sn sublattice of the buckled honeycomb SnX (X= S and Se) monolayer: an efficient functionalization approach

Modifying the electronic and magnetic properties of the scandium nitride semiconductor monolayer via vacancies and doping

Effects of transition metals and earth alkaline metals in the ionic honeycomb monolayer sodium bromide towards spintronic applications

First‐Principles Study of the C‐and Si‐Doped Buckled Honeycomb PN Monolayer

A candidate exchange-biased vdW heterostructure based on Cr2NO2 and Cr2CF2 MXenes

Point Defects in Buckled Honeycomb PAs Monolayer: A Systematic Study of Stability, Electronic, and Magnetic Properties

Surface functionalization of graphene-like boron arsenide monolayer: a first-principles study

Spin-Polarized Total-Energy Calculations on Designing Magnetic Single-Atom Catalysts on the ZnO (0001̅) Surface with Pt and Pd

2D MnC4: A Room‐Temperature Antiferromagnetic System

First-principles prediction of 1H-Na2Se monolayer: effects of external strain and point defects associated with constituent atoms

First-principles study of indium nitride monolayers doped with alkaline earth metals

Doping-mediated electronic and magnetic properties of graphene-like ionic NaX (X= F and Cl) monolayers

Atomic-scale study of TiO 2-GR nanohybrid formation by ALD: the effect of the gas phase precursor

Functionalization of an ionic honeycomb KF monolayer via doping

Electronic and magnetic properties of SnC monolayer doped with 3d transition metals: A first-principles study

Furfural adsorption on the g-C3N4 monolayer: A DFT analysis

HfXO (X= S and Se) Janus monolayers as promising two-dimensional platforms for optoelectronic and spintronic applications

ZrSe2-HfSe2 lateral heterostructures: stability, fundamental properties, and interline defects

Feature-rich electronic and magnetic properties in silicene monolayer induced by nitrogenation: A first-principles study

An investigation on the stability, electronic, and optical properties of new MoSO–WSO lateral heterostructures

First principles characterization of C-doped magnetically-enhanced D022-Mn3Ga surfaces

Tuning the electronic and magnetic properties of MgO monolayer by nonmetal doping: A first-principles investigation

Exploring the ZrXO (X = S and Se) Janus Monolayers for Optoelectronic and Spintronic Applications

Theoretical investigation of the MXene precursors MoxV4-xAlC3 (0 ≤ x ≤ 4)

Semiconductor and topological phases in lateral heterostructures constructed from germanene and AsSb monolayers

First-principles study of SiC and GeC monolayers with adsorbed non-metal atoms

Half-metallic and magnetic semiconductor behavior in CdO monolayer induced by acceptor impurities

Novel germanene–arsenene and germanene–antimonene lateral heterostructures: interline-dependent electronic and magnetic properties

Searching for d 0 spintronic materials: bismuthene monolayer doped with IVA-group atoms

Novel electronic and magnetic features in XC (X= Si and Ge) monolayers induced by doping with group-VA atoms

Exploration of new direct gap semiconductor Na2X (X= S and Se) monolayers

Theoretical prediction of two-dimensional BC2X (X = N, P, As) monolayers: ab initio investigations

Chemical functionalization of low-buckled SiGe monolayer: Effects on the electronic and magnetic properties

Tuning the half-metallicity in reconstructed CrN (111) surfaces

Defective and doped MgO monolayer as promising 2D materials for optoelectronic and spintronic applications

Strain Effects on the Two-Dimensional Cr2N MXene: An Ab Initio Study

Exploring the sensing ability of B‐ and Si‐doped WS2 monolayer toward CO and NO gas

Electronic and magnetic properties of the WSO Janus monolayer engineered by intrinsic defects

Modifying electronic and magnetic properties of the β-Sb monolayer by doping with III-, IV-, and V-group atoms

Designing doping strategy in arsenene monolayer for spintronic and optoelectronic applications: a case study of germanium and nitrogen as dopants

Study of vacancy, voids, atom adsorption and domain substitution in hexagonal gallium nitride monolayer

First-principles calculations to investigate Structural, electronic, and optical properties of MgF2 monolayer in 1T-phase and 2H-phase using hybrid functional

Prediction of a Beryllium Phosphide Iodide Monolayer as a Photocatalyst for Water Splitting by Density Functional Theory

Predicting the stability and electronic structure of alkali metal aurides

First‐principles investigation of the (HfSe2)4−n–(HfSSe)n (n = 0, 1, 2, 3, 4) lateral heterostructures

Structural, Electronic, and Magnetic Properties of Sr1−xMnxF2 Alloys Studied by First-principles Calculations

First principles prediction of the stable MgFCl Janus monolayer with tunable properties

Controlling magnetic-semiconductor properties of the Si-and Al-doped blue phosphorene monolayer

Introducing the 1H-Na2S monolayer as a new direct gap semiconductor with feature-rich electronic and magnetic properties

A new family of NaTMGe (TM= 3d transition metals) half-Heusler compounds: the role of TM modification

Theoretical prediction of alkali oxide M 2 O (M= Na and K) monolayers and formation of their Janus structure

Antiferromagnetic ordering in the TM-adsorbed AlN monolayer (TM= V and Cr)

Exploring a silicene monolayer as a promising sensor platform to detect and capture NO and CO gas

Ferromagnetic half-metallicity of the cubic NaMgO3 perovskite: from bulk to (001) surfaces

Developing feature-rich electronic and magnetic properties in the β-As monolayer for spintronic and optoelectronic applications by C and Si doping: a first-principles study

Effects of the Gas Molecules (H2, CO, NO) and Transition Metal Atoms (Cr, Au) Adsorbed on Hexagonal Boron Nitride Layers

Engineering the electronic and magnetic properties of nitrogene monolayer and bilayer by doping: A first-principles study

Strain effect on the electronic and optical properties of 2D Tetrahexcarbon: a DFT-based study

Structural, electronic, magnetic, and optical properties of new TiXY (X= F and Cl; Y= S, Se and Te) Janus monolayers: A first-principles study

Strain-tunable electronic, optical and thermoelectric properties of BP monolayer investigated by FP-LAPW calculations

Investigations of thermoelectric properties of ZnO monolayers from the first-principles approach

MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties

Tuning MoSO monolayer properties for optoelectronic and spintronic applications: effect of external strain, vacancies and doping

Electronic, optical and thermoelectric properties of a novel two-dimensional SbXY (X= Se, Te; Y= Br, I) family: ab initio perspective

Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study

Exploring the electronic band gap of Janus MoSeO and WSeO monolayers and their heterostructures

Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic properties via an electric field and mechanical strain

Theoretical analysis of the HfS2 monolayer electronic structure and optical properties under vertical strain effects

The effect of shape and size in the stability of triangular Janus MoSSe quantum dots

Theoretical prediction of the PtOX (X= S and Se) monolayers as promising optoelectronic and thermoelectric 2D materials

Novel two-dimensional ZnO 2, CdO 2 and HgO 2 monolayers: a first-principles-based prediction

Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting

Feature‐rich structural, electronic, magnetic and optical properties of the fluorine‐ and nitrogen‐incorporated CaF2 compound

Structural, electronic, magnetic and optical properties of CaO induced by oxygen incorporation effects: A first-principles study

Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: A DFT study

Opening the germanene monolayer band gap using halogen atoms: An efficient approach studied by first-principles calculations

Theoretical prediction of the PtOX (X= S and Se) monolayers as promising optoelectronic and thermoelectric 2D materials

Strain-driven modulation of the electronic, optical and thermoelectric properties of β-antimonene monolayer: A hybrid functional study

Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn2CoSi half‐metallic compound

Fluorinating the graphene-like BeO monolayer: A spin-polarized first principles study of the electronic, magnetic and optical properties

Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study

First principles analysis of the half-metallic ferromagnetism, elastic and thermodynamic properties of equiatomic quaternary Heusler compound CoCrRhSi

The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations†

Prediction of a new 2D B2CO monolayer from density functional theory

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

Electronic, optical and thermoelectric properties of CaO mono- and bi-layers: Theoretical comparative investigation

Structural, electronic and optical properties of CdO monolayer and bilayers: Stacking effect investigations

Computational prediction of the spin-polarized semiconductor equiatomic quaternary Heusler compound MnVZrP as a spin-filter

New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties

Mn2CoX (X = P and As) full-Heusler compounds for spintronic applications: Half-metallicity and elastic properties

P-substitution effects on the electronic structure and thermal properties of the half-metallic half-Heusler NaCrBi compound

LiCl monolayer for UV detection: First principles prediction

A comprehensive investigation on electronic structure, optical and thermoelectric properties of the HfSSe Janus monolayer

Electronic structure, optical and thermoelectric properties of cadmium chalcogenides monolayers

Functionalizing AlN monolayer with hydroxyl group: Effect on the structural and electronic properties

Strain tunable electronic and optical properties of 2D orthorhombic Lithium Sulfur Monolayer

Half-metal effect on the MnAs/InP (0 0 1)-(2 × 4) interface

DFT prediction of structural, electronic and magnetic properties of Sr0.75TM0.25S (TM is 3d transition metals)

An assessment of the structural, electronic, optical and thermoelectric properties of the BaAg2GeS4 compound

2D Hexagonal SnTe monolayer: a quasi direct band gap semiconductor with strain sensitive electronic and optical properties

First principles insight into the structural, electronic, optical and thermodynamic properties of CsPb2Br5 compound

Examining the half-metallicity and thermoelectric properties of new equiatomic quaternary Heusler compound CoVRhGe under pressure

Half-metallicity and magnetism in BAs monolayer induced by anchoring 3d transition metals (TM= V, Cr and Mn)

Tuning the electronic, photocatalytic and optical properties of hydrogenated InN monolayer by biaxial strain and electric field

Tuning the electronic properties of hydrogenated SiC monolayer through external electric field.

Electronic and optical properties of wide band gap Tl3TaS4: A promising surface acoustic wave material

Examining the Uniform Strain Effect on Elastic, Electronic and Optical Properties of CsPbCl3 through FP-LAPW calculations

Electronic and optical properties of Janus ZrSSe by density functional theory

Reducing the electronic band gap of BN monolayer by coexistence ofP(As)-doping and external electric field

Electronic, optical and photocatalytic properties of fully hydrogenated GeC monolayer

Surface functionalization of GeC monolayer with F and Cl: Electronic and optical properties

Structural and electronic properties of chemically functionalized SnC monolayer: A first principles study

On the structural, electronic, optical and thermoelectric properties of CdIn2Se4 ordered-vacancy compound

Investigation on structural, electronic, magnetic and thermodynamic properties of antiperovskites Mn3XC (X=Al, Zn and Ga)

Theoretical prediction of 2D XI2 (X=Si, Ge, Sn, Pb) monolayers by density functional theory

Transition from indirect to direct band gap in SiC monolayer by chemical functionalization: A first principles study

Computational investigation of the structural, electronic, optical and thermoelectric properties of T2-Al2MgC2 compound

Strain-tunable electronic and optical properties of monolayer GeSe: Promising for photocatalytic water splitting applications

Prediction of 2D Li2X (X=Se, Te) monolayer semiconductors by first principles calculations

Biaxial strain and external electric field effects on the electronic structure of hydrogenated GaN monolayer

Effect of DFT methods on electronic structure and K-absorption spectra of InPS4: detailed studies of the optical, thermoelectric and elastic properties

Electronic and magnetic properties of single-layer boron phosphide associated with materials processing defects

Electronic and Thermoelectric Properties of RbYSn Half-Heusler Compound with 8 Valence Electrons: Spin-Orbit Coupling Effect

Tuning the electronic structure of 2D materials by strain and external electric field: Case of GeI2 monolayer

First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-Heusler compounds

Ternary sulfides BaLa2S4 and CaLa2S4 as promising photocatalytic water splitting and thermoelectric materials: First-principles DFT calculations

Effect of pressure on structural, electronic and optical properties of SrF2: a first principles study

Engineering the optical and electronic properties of Janus monolayer Ga2SSe by biaxial strain

Improving the Calculations of Electronic and Magnetic Properties of Sr2CrMoO6 Double-Perovskite with LDA+U and mBJ Potential

Electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds: Effect of transition metal Me = Sc, Ti and Zr

Assessing optoelectronic properties of PbI2 monolayer under uniaxial strain from first principles calculations

Structural, electronic, optical and thermodynamic properties of AeBi2O6 (Ae = Sr and Ba): Insights from first principles study

Investigation on new equiatomic quaternary Heusler compound CoCrIrSi via FP-LAPW calculations

Theoretical study of electronic structure, thermoelectric and thermodynamic properties of 2H-AgAlO2

Comparative study of structural, electronic, optical and thermoelectric properties of GaS bulk and monolayer

Theoretical investigations on physical properties of SrFCuCh (Ch= S and Se)

Investigation on electronic structure and luminescence mechanism of CaF2: Eu3+ from first principles calculations

Electronic structure and thermoelectric properties of Ta-based half-Heusler compounds with 18 valence electrons

Structural, optoelectronic and thermoelectric properties of antiperovskite compounds Ae3PbS (Ae= Ca, Sr and Ba): A first principles study

Systematic study of structural, electronic, optical and thermodynamic properties of SrFCuTe compound

Search for new d0 half-metallic materials: theoretical investigation on KCaC1− xSix (x= 0; 0.25; 0.5; 0.75 and 1) compounds

Investigation on the structural, elastic, electronic, and magnetic properties of half-metallic Co2MnSi and CoMnIrSi via first-principles calculations

First principles study on structural, electronic and optical properties of Ga1− xBxP ternary alloys (x= 0, 0.25, 0.5, 0.75 and 1)

First principles study of structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 in cubic phase

Insight into the structural, elastic, electronic and thermal properties of YMgX4 (X = Co, Ni and Cu) from ab initio calculations

First principles study of structural, electronic, elastic and thermodynamic properties of cubic HfO2 under pressure

FP-LAPW investigation on structural, electronic and optical properties of Eu2+-doped MF2 (M= Ca and Ba)

Theoretical study of electronic and optical properties of antiferromagnetic β-MnS using the modified Becke Johnson (mBJ) potential

Nghiên cứu thiết kế cấu trúc và khảo sát tính chất điện từ của một số vật liệu spintronic tiên tiến bằng lý thuyết phiếm hàm mật độ