Hejin Yan
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View article: Control of Facet Preference and Stability with Halogen Passivation of CsPbBr<sub>3</sub> Perovskite
Control of Facet Preference and Stability with Halogen Passivation of CsPbBr<sub>3</sub> Perovskite Open
Cesium lead bromide perovskite nanocrystals (CsPbX3, X = Cl, Br, I) have garnered significant attention due to their facile controllable synthesis and remarkable optoelectronic properties. Herein, we reveal the energetics of surfaces to ac…
View article: Unraveling energetics and states of adsorbing oxygen species with MoS<sub>2</sub> for modulated work function
Unraveling energetics and states of adsorbing oxygen species with MoS<sub>2</sub> for modulated work function Open
Oxygen doping on MoS 2 provides a promising method for sulfur vacancy healing, carrier mass controlling, contact resistance reduction, and anchoring of surface electron dopants.
View article: Single Atomic Catalyst of Hydrogen Evolution Supported by Semimetallic γ-GeSe
Single Atomic Catalyst of Hydrogen Evolution Supported by Semimetallic γ-GeSe Open
Motivated by the recent synthesis of a new polymorph of germanium selenide (γ-GeSe) with a honeycomb lattice and an astonishingly high conductivity (even higher than graphite), here we conduct a study on the hydrogen evolution reaction (HE…
View article: Ferroelasticity in Two-Dimensional Hybrid Ruddlesden–Popper Perovskites Mediated by Cross-Plane Intermolecular Coupling and Metastable Funnel-like Phases
Ferroelasticity in Two-Dimensional Hybrid Ruddlesden–Popper Perovskites Mediated by Cross-Plane Intermolecular Coupling and Metastable Funnel-like Phases Open
Ferroelasticity is a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied stress. Recent works have demonstrated that two-dimensional layered …
View article: Mechanism of Interaction of Water above the Methylammonium Lead Iodide Perovskite Nanocluster: Size Effect and Water-Induced Defective States
Mechanism of Interaction of Water above the Methylammonium Lead Iodide Perovskite Nanocluster: Size Effect and Water-Induced Defective States Open
Water is often viewed as detrimental to organic halide perovskite stability. However, evidence highlights its efficacy as a solvent during organic perovskite liquid synthesis. This paradox prompts an investigation into water's influence on…
View article: Promoted Electronic Coupling of Acoustic Phonon Modes in Doped Semimetallic MoTe2
Promoted Electronic Coupling of Acoustic Phonon Modes in Doped Semimetallic MoTe2 Open
As a prototype of the Weyl superconductor, layered molybdenum telluride (MoTe2) encompasses two semimetallic phases (1T_prime and Td) which differentiate from each other via a slight tilting of the out-of-plane lattice. Both phases are sub…
View article: High‐Throughput Screening of Heterogeneous Transition Metal Dual‐Atom Catalysts by Synergistic Effect for Nitrate Reduction to Ammonia
High‐Throughput Screening of Heterogeneous Transition Metal Dual‐Atom Catalysts by Synergistic Effect for Nitrate Reduction to Ammonia Open
Nitrate reduction to ammonia has attracted much attention for nitrate (NO 3 ‐ ) removal and ammonia (NH 3 ) production. Identifying promising catalyst for active nitrate electroreduction reaction (NO 3 RR) is critical to realize efficient …
View article: Correction: Low-energy interlayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis
Correction: Low-energy interlayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis Open
Correction for ‘Low-energy interlayer phonon assisted carrier recombination in Z-scheme van der Waals heterostructures for photocatalysis’ by Hejin Yan et al. , J. Mater. Chem. A , 2022, 10 , 23744–23750, https://doi.org/10.1039/D2TA04935J.
View article: Strongly Modulated Exfoliation and Functionalization of MXene with Rational Designed Groups in Polymer: A Theoretical Study
Strongly Modulated Exfoliation and Functionalization of MXene with Rational Designed Groups in Polymer: A Theoretical Study Open
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metallic conductivity. However, the tendency of the interlayer adh…
View article: Fast Intercalation of Lithium in Semi‐Metallic γ‐GeSe Nanosheet: A New Group‐IV Monochalcogenide for Lithium‐Ion Battery Application
Fast Intercalation of Lithium in Semi‐Metallic γ‐GeSe Nanosheet: A New Group‐IV Monochalcogenide for Lithium‐Ion Battery Application Open
Existence of van der Waals gaps renders two‐dimensional (2D) materials ideal passages of lithium for being used as anode materials. However, the requirement of good conductivity significantly limits the choice of 2D candidates. So far, onl…
View article: Strong reduction of thermal conductivity of WSe <sub>2</sub> with introduction of atomic defects
Strong reduction of thermal conductivity of WSe <sub>2</sub> with introduction of atomic defects Open
The thermal conductivities of pristine and defective single-layer tungsten diselenide (WSe 2 ) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSe 2 increases dramatically with size below a char…
View article: Pressure Driven Rotational Isomerism in 2D Hybrid Perovskites
Pressure Driven Rotational Isomerism in 2D Hybrid Perovskites Open
Multilayers consisting of alternating soft and hard layers offer enhanced toughness compared to all-hard structures. However, shear instability usually exists in physically sputtered multilayers because of deformation incompatibility among…
View article: Flatten the Li‐ion Activation in Perfectly Lattice‐Matched MXene and 1T‐MoS<sub>2</sub> Heterostructures via Chemical Functionalization
Flatten the Li‐ion Activation in Perfectly Lattice‐Matched MXene and 1T‐MoS<sub>2</sub> Heterostructures via Chemical Functionalization Open
The complexity of the ionic and electronic dynamics in MXene based hybrids, which are normally involved for device integration, triggers both challenges and opportunities for its application. Herein, as a prototype of metallic hybrids of M…
View article: Effects of Defect on Work Function and Energy Alignment of PbI<sub>2</sub>: Implications for Solar Cell Applications
Effects of Defect on Work Function and Energy Alignment of PbI<sub>2</sub>: Implications for Solar Cell Applications Open
Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and\ncommon residual species during the synthesis of lead-halide perovskites. There\ncurrently exist some debates and uncertainties about the effect of excess PbI2\n…
View article: Unlocking surface octahedral tilt in two-dimensional Ruddlesden-Popper perovskites
Unlocking surface octahedral tilt in two-dimensional Ruddlesden-Popper perovskites Open
Molecularly soft organic-inorganic hybrid perovskites are susceptible to dynamic instabilities of the lattice called octahedral tilt, which directly impacts their carrier transport and exciton-phonon coupling. Although the structural phase…
View article: Mutual modulation<i>via</i>charge transfer and unpaired electrons of catalytic sites for the superior intrinsic activity of N<sub>2</sub>reduction: from high-throughput computation assisted with a machine learning perspective
Mutual modulation<i>via</i>charge transfer and unpaired electrons of catalytic sites for the superior intrinsic activity of N<sub>2</sub>reduction: from high-throughput computation assisted with a machine learning perspective Open
DFT combined with machine learning methods are explored for the rational design of nitrogen reduction reaction (NRR) single-atom catalysts of supported by molybdenum disulfide MoS 2 .
View article: Hot carrier relaxation in Cs<sub>2</sub>TiI<sub>y</sub>Br<sub>6−y</sub> (<i>y</i> = 0, 2 and 6) by a time-domain <i>ab initio</i> study
Hot carrier relaxation in Cs<sub>2</sub>TiI<sub>y</sub>Br<sub>6−y</sub> (<i>y</i> = 0, 2 and 6) by a time-domain <i>ab initio</i> study Open
The hot carriers within 10 nm from the Cs2TiIyBr6−y/TiO2 interface can be extracted effectively due to their 2–3 ps relaxation time.
View article: Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations
Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations Open
Two nonlinear optical crystals, BaVO(IO3)5 and BaTaO(IO3)5, are designed by substituting Nb with V and Ta, respectively, in BaNbO(IO3)5, which is itself a recently synthesized infrared nonlinear optical (NLO) material. The designs of BaVO(…