A5028081218- Perovskite Materials and Applications
- Thermal Expansion and Ionic Conductivity
- Chalcogenide Semiconductor Thin Films
- Solid-state spectroscopy and crystallography
- Heusler alloys: electronic and magnetic properties
- 2D Materials and Applications
- Photochemistry and Electron Transfer Studies
- Free Radicals and Antioxidants
- Nonlinear Optical Materials Research
- Optical properties and cooling technologies in crystalline materials
- Crystal Structures and Properties
- Molecular Junctions and Nanostructures
- Diet, Metabolism, and Disease
- Leaf Properties and Growth Measurement
- Magnetic and transport properties of perovskites and related materials
- Spectroscopy and Quantum Chemical Studies
- Acoustic Wave Resonator Technologies
- Spectroscopy and Chemometric Analyses
- Organic Electronics and Photovoltaics
- Atmospheric Ozone and Climate
- Synthesis and Biological Evaluation
- Fullerene Chemistry and Applications
- Atmospheric chemistry and aerosols
- Graphene research and applications
- Quantum Dots Synthesis And Properties
Guizhou University
2021-2023
The mechanical, electronic structure and optical properties of aluminium based double halide perovskite were calculated by density functional theory. formation energy elastic constant confirm the stability cubic materials. materials are all ductile suitable for flexible photovoltaic optoelectronic devices. band gap values vary from 0.773 eV to 3.430 eV, exactly corresponding range ideal good photoresponse. analysis shows that possess small effective mass, which indicates a transport...
Abstract The basic physical properties including electronic, mechanical and optical of Cs 2 TlSbX 6 (X = Cl, Br, I) are studied by the first principle calculation. structural stability can be determined tolerance factor, formation energy elastic criterion. results show that these materials all ductile suitable for flexible or wearable devices. direct bandgap values 1.900eV, 1.583eV 1.170eV obtained TlSbCl , TlSbBr TlSbI respectively, which in recommended band gap range semiconductors with...
The optical properties indicate that the potential of cm-CsPbBr 3 (cm-CsPbI ) as light-absorbing materials is close to pn-CsPbBr (pn-CsPbI ).
Recently, halide double perovskite materials have attracted more and attention due to their structural stability excellent photoelectric properties. In this work, the electronic, mechanical optical properties of Cs 2 AgGaX 6 (X = Cl, Br) been studied by first-principle calculations. The results show that Goldschmidt’s tolerance factor t these compounds is close 1, which ideal value structurally stable cubic perovskite. Moreover, thermodynamic also ensured calculated negative formation...
Abstract The current work has investigated the mechanical, electronic and optical properties of Pb-free vacancy-ordered double perovskites K 2 PdCl 6 PdBr by using first-principles calculations based on framework density functional theory (DFT). calculated lattice constants are close to experimental data. It is determined calculating Goldschmidt’s tolerance factors elastic that they can be stabilized into 3D cubic crystal structures. Poisson Pugh’s ratios indicate a brittle material, while...
Double halide perovskites have outstanding properties for optoelectronic and renewable energy applications. In the present work, we analszed structural, mechanical, electronic optical of K2BI6 (B = Ti, Zr Hf) using density functional theory. The results show that these good mechanical stability. K2HfI6 is a direct bandgap semiconductor with 3.150 eV. K2TiI6 K2ZrI6 are indirect semiconductors bandgaps 1.828 2.515 eV, respectively, but they can be regarded as quasi-direct semiconductors. They...
As an important perovskite solar cell (PSC) material, CsSnBr<sub>3</sub> has been widely studied. Based on the density functional theory (DFT), photoelectric properties of are studied by using first-principles at different hydrostatic pressures. It is found that optimal optical band gap value 1.34 eV under a pressure 2.6 GPa, so only 0 GPa and studied, respectively. When larger values dielectric, conductivity, absorption coefficient refractive index, red-shifted spectrum,...
Tert-butylhydroquinone (TBHQ) is an important food antioxidant. Based on density functional theory, the B3LYP used to optimize geometric configuration and calculate frequency of TBHQ molecule in gas phase at a level 6-311g (d, p) basis set. On this basis, based time-dependent SMD implicit solvent model selected, first 50 excited states ethanol are calculated by using def2-TZVP Multiwfn software analyze vibration IR spectrum, influence interaction among molecules spectrum molecular orbital...
Abstract To quickly and accurately identify the quality of tomatoes, a method was proposed to predict total soluble solid content (SSC), titratable acidity (TA), vitamin C (VC) tomatoes based on multiregion combined model visible–near‐infrared spectrum. The results show that competitive adaptive re‐weighted sampling algorithm with partial least squares regression (CARS‐PLSR) has best prediction effect SSC, TA, VC in “stem + equator”, bottom” combinations. accuracy is 97.2%, 96.7%, 97.7%,...