A5046916725- 2D Materials and Applications
- Advanced Photocatalysis Techniques
- MXene and MAX Phase Materials
- ZnO doping and properties
- Perovskite Materials and Applications
- Graphene research and applications
- Chalcogenide Semiconductor Thin Films
- Electrocatalysts for Energy Conversion
- Ga2O3 and related materials
- Advancements in Battery Materials
- CO2 Reduction Techniques and Catalysts
- Catalytic Processes in Materials Science
- Advanced battery technologies research
- Fuel Cells and Related Materials
- Electronic and Structural Properties of Oxides
- Solid-state spectroscopy and crystallography
- Quantum Dots Synthesis And Properties
- Gas Sensing Nanomaterials and Sensors
- Copper-based nanomaterials and applications
- Advanced Thermoelectric Materials and Devices
- GaN-based semiconductor devices and materials
- Advanced Battery Materials and Technologies
- TiO2 Photocatalysis and Solar Cells
- Semiconductor materials and devices
- Transition Metal Oxide Nanomaterials
Hengyang Normal University
2015-2025
Nano Energy (South Africa)
2025
Hunan University
2011-2024
Southwest Jiaotong University
2022
Princeton University
2019-2020
Hengyang Academy of Agricultural Sciences
2017-2020
Beijing Computational Science Research Center
2014-2019
Methylammonium lead iodide perovskite, CH3NH3PbI3 (MAPbI3), has made great progress in its efficiency as used solid-state solar cells during recent years. Meanwhile, the degradation of performance moisture attracted attention, but specific mechanism is not yet fully established. The water effects on detailed structure and properties perovskite have been carefully explored based first-principles calculations. results reveal that adsorption energy (001) surface ∼0.30 eV, while can easily...
Oxygen vacancies can promote Li-ion diffusion, reduce the charge transfer resistance, and improve capacity rate performance of batteries. However, oxygen also lead to accelerated degradation cathode material structure, phase transition <italic>etc</italic>.
The suitable band structure is vital for perovskite solar cells, which greatly affect the high photoelectric conversion efficiency. Cation substitution an effective approach to tune electric structure, carrier concentration, and optical absorption of hybrid lead iodine perovskites. In this work, electronic structures properties cation (Bi, Sn, TI) doped tetragonal formamidinium CH(NH2)2PbI3 (FAPbI3) are studied by first-principles calculations. For comparison, cation-doped methylammonium...
Low-dimensional perovskites (A2BX4), in which the A cations are replaced by different organic cations, may be used for photovoltaic applications. In this contribution, we systematically study two-dimensional (2D) (C4H9NH3)2PbX4 (X═Cl, Br and I) hybrid density functional theory (DFT). clear structures-properties relationship, with photophysical characteristics directly related to dimensionality material compositions, was established. The strong s-p antibonding couplings both bulk monolayer...
Methylammonium lead iodide perovskite, CH3NH3PbI3, is one of the most promising photovoltaic materials for low-cost and clean source energy. In this work, first-principles calculations were carried out to investigate different composition CH3NH3PbI3 (001), including both methylammonium terminated (MAI-T) PbI2 (PBI2-T) surfaces. The calculated surface energies show that MAI-T thermodynamical more stable than PBI2-T under equilibrium growth condition. electronic properties two types surfaces...
Abstract The electronic structures and photocatalytic properties of bismuth oxyhalide bilayers (BiOX1/BiOX2, X1 X2 are Cl, Br, I) studied by density functional theory. Briefly, their compositionally tunable bandgaps range from 1.85 to 3.41 eV, suitable for sun-light absorption, all have band-alignments good water-splitting. Among them, heterogeneous BiOBr/BiOI bilayer is the best as it has smallest bandgap. More importantly, photo-excitation leads electron supply conduction band minimum with...
Two-dimensional (2D) Janus semiconductor materials have shown significant potential in the fields of electronics and optoelectronics. The problem interface contact with electrodes is still faced preparation 2D devices based on them. In this work, we study interfacial properties M2OS (M = Ga, In) material graphene by using ab initio density functional calculations. results show that an n-type quasi-Ohmic (Ohmic contact) formed regardless whether electrode O or S surface Ga2OS (In2OS)....
Forming a low-resistance semiconductor–metal contact is critical step to achieve high-performance two-dimensional (2D) semiconductor nanoelectronic device. Motivated by the recent discovery of monolayer γ-GeSe with exceptional high electrical conductivity reaching 105 S/m, we computationally investigate interface properties four representative classes metallic systems, including 2D semimetal (graphene), metal (NbS2), 3D (Bi), and (Au) using first-principle density functional theory...
Owing to the unique asymmetric geometry, Janus monolayer compounds exhibit various exotic thermal properties and have promising applications in management. In this study, we combine machine learning potentials phonon Boltzmann transport equation perform a comparative study of XBAlY (X = Se, S, Te; Y O; X ≠ Y) monolayers. Our findings unveil conductivity (κp) ranking as SeBAlS &gt; TeBAlO SBAlSe, contradicting conventional expectation that higher κp is typically observed when average...
The conversion of solar energy into hydrogen using photocatalysis technology is great significance for the green and sustainable development global energy. However, lower catalytic efficiency limits practical application production by photolysis water. In this work, a two-dimensional AlN/SPtSe-I van der Waals heterojunction cleverly designed, its photocatalytic water-splitting performance investigated first-principles calculations. Our results suggest that shows narrower band gaps, suitable...
Three-dimensional (3D) hybrid layered materials receive a lot of attention because their outstanding intrinsic properties and wide applications. In this work, the stability electronic structure three-dimensional graphene-MoS2 (3DGM) structures are examined based on first-principle calculations. The results reveal that 3DGMs can easily self-assembled by graphene nanosheet zigzag MoS2 nanoribbons they thermodynamically stable at room temperature. Interestingly, 3DGM greatly related to...
Liquid electrolytes play an important role in commercial lithium-ion (Li-ion) batteries as a conduit for Li-ion transfer between anodes and cathodes. It is generally believed that the Li-ions move along with salt ions; thus, diffusion only affected by viscosity concentration liquid based on Stokes-Einstein equation. In this study, novel faster mechanism containing cyanogen group identified from first-principles molecular dynamics (FPMD) simulations. mechanism, are first detached Li-salt then...
Abstract Transition metal chalcogenides have attracted considerable attention because of their wide applications in solving energy and environmental problems. Here, the electronic structures optical properties Janus MoSSe nanotubes are explored by first‐principles calculations. It is shown that exhibit versatile properties. All zigzag a direct band gap with good absorption. More interestingly, structure armchair greatly dependent on radius. The indirect semiconductors at small radius 7.4 Å,...
Doping and strain were used to tune the electronic structures optical properties of BiOCl using first principle calculations.
Two-dimensional (2D) metallic states induced by oxygen vacancies (${V}_{O}\mathrm{s}$) at oxide surfaces and interfaces provide opportunities for the development of advanced applications, but ability to control behavior these is still limited. We used angle resolved photoelectron spectroscopy combined with density-functional theory (DFT) study reactivity ${V}_{O}$-induced (001) surface anatase ${\mathrm{TiO}}_{2}$, where both 2D deeper lying in-gap (IGs) are observed. The IG exhibit...
The ZnIn 2 S 4 /ZnIn Se heterostructure has obvious carrier separation. maximum theoretical photoelectric conversion efficiency of was 32.1%, and it can be further enhanced to 32.9% under 2% tensile strain.
Improving the efficiency and product selectivity of CO2 reduction on catalysts is great importance. In this work, performance Cux@SnS2 (x = 1–6) was systematically investigated by density functional theory (DFT). Although adsorption strength can only be slightly enhanced, activity two-electron effectively governed cluster size. with x being even exhibits a lower energy barrier for formation both CO HCOOH than that in odd case. Particularly, Cu4@SnS2 has lowest CO, while Cu2@SnS2 preference...
Two-dimensional (2D) carbon nitride materials are emerging as ideal supports for single-atom catalysts (SACs) due to their excellent physicochemical stability, abundant active sites, and ample capacity metal loading. However, intrinsic semiconducting properties constrain electrical conductivity, thereby hindering charge transfer during catalytic processes. Herein, we propose a graphene-like 2D structure, g-C2N, derived from first-principles calculations theoretical analysis. This structure...