151 citations · 360 across the 11 of their papers we have counts for
11 papers
Ferroelasticity in Two-Dimensional Hybrid RuddlesdenPopper Perovskites Mediated by Cross-Plane Intermolecular Coupling and Metastable Funnel-Like Phases
Devesh R. Kripalani, Qiye Guan, Hejin Yan +2
Ferroelasticity describes 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 st…
High-throughput screening of heterogeneous transition metal dual-atom catalysts by synergistic effect for nitrate reduction to ammonia
Zheng Shu, Hongfei Chen, Xing Liu +3
Nitrate reduction to ammonia has attracted much attention for nitrate (NO3-) removal and ammonia (NH3) production. Identifying promising catalyst for active nitrate electroreductio…
High-performance Thermoelectric Monolayer γ-GeSe and its Group-IV Monochalcogenide Isostructural Family
Zheng Shu, Bowen Wang, Xiangyue Cui +4
Recently synthesized novel phase of germanium selenide (γ-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in expl…
Promoted Electronic Coupling of Acoustic Phonon Modes in Doped Semimetallic MoTe2
Xiangyue Cui, Hejin Yan, Xuefei Yan +2
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 slig…
Strongly Modulated Exfoliation and Functionalization of MXene with Rational Designed Groups in Polymer: A Theoretical Study
Qiye Guan, Hejin Yan, Yongqing Cai
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metalli…
Efficient Passivation of Surface Defects by Lewis Base in Lead-free Tin-based Perovskite Solar Cells
Hejin Yan, Bowen Wang, Xuefei Yan +5
Lead-free tin-based perovskites are highly appealing for the next generation of solar cells due to their intriguing optoelectronic properties. However, the tendency of Sn2+ oxidati…
Fast Intercalation of Lithium in Semi-Metallic γ-GeSe Nanosheet: A New Group-IV Monochalcogenide for Lithium-Ion Battery Application
Zheng Shu, Xiangyue Cui, Bowen Wang +2
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 si…
Strong Reduction of Thermal Conductivity of WSe2 with Introduction of Atomic Defects
Bowen Wang, Xuefei Yan, Hejin Yan +1
The thermal conductivities of pristine and defective tungsten diselenide (WSe2) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSe2 in…
Size and Stoichiometric Dependence of Thermal Conductivities of InxGa1-xN: A Molecular Dynamics Study
Bowen Wang, Xuefei Yan, Hejin Yan +1
The thermal conductivities k of wurtzite InxGa1-xN are investigated using equilibrium molecular dynamics (MD) method. The k of InxGa1-xN rapidly declines from InN (k_InN = 141 W/mK…
Flatten the Li-ion Activation in Perfectly Lattice-matched MXene and 1T-MoS2 Heterostructures via Chemical Functionalization
Qiye Guan, Hejin Yan, Yongqing Cai
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic struc…
Effects of Defect on Work Function and Energy Alignment of PbI2: Implications for Solar Cell Applications
Hongfei Chen, Hejin Yan, Yongqing Cai
Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some de…