A5067116337- Perovskite Materials and Applications
- Thermal Expansion and Ionic Conductivity
- Thermal properties of materials
- Graphene research and applications
- Advanced Thermoelectric Materials and Devices
- Solid-state spectroscopy and crystallography
- 2D Materials and Applications
- Chalcogenide Semiconductor Thin Films
- Quantum Dots Synthesis And Properties
- Boron and Carbon Nanomaterials Research
- Copper-based nanomaterials and applications
- Semiconductor materials and interfaces
- Conducting polymers and applications
- Hydrogen Storage and Materials
- Topological Materials and Phenomena
- Organic Electronics and Photovoltaics
- Organic and Molecular Conductors Research
- MXene and MAX Phase Materials
- Electronic and Structural Properties of Oxides
- Rare-earth and actinide compounds
- Nuclear Materials and Properties
- Silicon and Solar Cell Technologies
- Magnetic and transport properties of perovskites and related materials
- Semiconductor materials and devices
- Ion-surface interactions and analysis
Chongqing University of Posts and Telecommunications
2013-2025
University of Toledo
2012-2016
Pacific Northwest National Laboratory
2013
Xiangtan University
2013
University of Electronic Science and Technology of China
2009-2012
The University of Texas at Arlington
2012
National Renewable Energy Laboratory
2009-2012
Shanghai University
2007-2008
We explore the photovoltaic-relevant properties of 2D MA2Pb(SCN)2I2 (where MA = CH3NH3+) perovskite using a combination materials synthesis, characterization and density functional theory calculation, determine electronic that are significantly different from those previously reported in literature. The layered with mixed-anions exhibits an indirect bandgap ∼2.04 eV, slightly larger direct ∼2.11 eV. carriers (both electrons holes) also found to be confined within layers. Our results suggest...
Abstract Inspirited by the wide range of applications graphene and similarity between boron carbon, 2D sheets have gained extensive research interest. In this work, using first‐principles combined with a nonequilibrium Green's function method, thermal conductance fully hydrogenated borophene, named borophane, is studied. Interestingly in contrast to widely perceived sense, at 300 K, it found that borophane armchair direction remarkably larger than graphene. More interesting, dimensionality...
Thermoelectric<italic>ZT</italic>of n-doped ZrSe<sub>2</sub>/HfSe<sub>2</sub>SLM at room temperature.
Abstract Heat energy in solids is carried by phonons and electrons. However, most two-dimensional (2D) materials, the contribution from electrons to total thermal conduction much lower than that for phonons. In this work, through first-principles calculations combined with non-equilibrium Green’s function theory, we studied electron phonon conductance recently synthesized 2D hydrogen boride. The hexagonal boron network bridging atoms suggested exhibit comparable lattice (4.07 nWK −1 nm −2 )...
Abstract Additive‐assisted donor and acceptor domain regulation is regarded as an effective strategy to further release the potential photovoltaic performance of existing organic solar cells (OSCs). Meanwhile, it also critical find high‐efficient, stable, non‐toxic, low‐cost biological materials bio‐additives replace traditional toxic halogen‐based additives. In this study, derived from a natural chlorophyll pigment named ZnChl H 2 Chl are employed optimize morphology molecular stack PM6:Y6...
The emergence of halide double perovskites significantly increases the compositional space for lead-free and air-stable photovoltaic absorbers compared to perovskites. Nevertheless, most exhibit oversized band gaps (>1.9 eV) or dipole-forbidden optical transition, which are unfavorable efficient single-junction solar cell applications. current device performance perovskite is still inferior that lead-based perovskites, such as CH3NH3PbI3 (MAPbI3). Here, by ion type inversion anion ordering...
The natural Z-scheme of oxygenic photosynthesis efficiently drives electron transfer from photosystem II (PSII) to I (PSI) via an transport chain, despite the lower energy levels PSII. Inspired by this sophisticated mechanism, we present a layered cascade bio-solar cell (CBSC) that emulates Z-scheme. In design, chlorophyll derivatives (Chl) act as PSI analogs, while bacteriochlorophyll (BChl) serve PSII analogs in active layer. resulting photocurrent, prominently detected near-infrared...
Superconductors, characterized by their zero electrical resistance and perfect diamagnetism, are considered to have broad application prospects. In our study, we utilized particle swarm optimization techniques in conjunction with first-principles...
In the present Letter, we report on a combined ab initio density functional theory calculation, multislice simulation, and electron holography study, performed $\ensuremath{\Sigma}9$ grain boundary (GB) in ${\mathrm{CuGaSe}}_{2}$ bicrystal, which exhibits lower symmetry compared with highly symmetric $\ensuremath{\Sigma}3$ GBs. We find an electrostatic potential well at GB of 0.8 V depth 1.3 nm width, comparison results from random GBs trend increasing potential-well depths symmetry. The...
A remarkable recent advancement has been the successful synthesis of two-dimensional boron monolayers on metal substrates. However, although up to 16 possible bulk allotropes have reported, none them possess van der Waals (vdW) layered structures. In this work, starting from experimentally synthesized monolayer sheet (β12 borophene), we explored possibility for forming vdW boron. We found that two β12 borophene sheets cannot form a stable bilayer structure, as covalent-like B-B bonds are...
Switching the A-site anion in cubic antiperovskite structure X 3 BA from corner to edge center sites creates derivative materials .
The alloy strategy through the A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one important candidates lead-free photovoltaic absorbers, inorganic antiperovskite family has recently been reported to exhibit excellent optoelectronic properties. However, current reports on design alloys are rare. In this work, we investigated previously overlooked electronic property (e.g., conduction band convergence), static...
We show that Rb 2 CdCl 4 /Ba OSb van der Waals heterostructures exhibit a rare type-III band alignment with broken gap, which can be tuned by applying strain or an external electric field, paving the way for novel tunnel field-effect transistors.
Using the first-principle density-functional theory, we study structure and effects of vacancies in Σ3 (112) grain boundary with coincident-site lattice Si. We find that formation energy for a Si vacancy is significantly lower than perfect region, indicating strong segregation regions. The boundaries either cleans up deep levels or facilitates complete passivation by H atoms. Our results suggest may play important role determining physics behavior.
The electronic and optical properties of Co based spinel oxides, CoX2O4 (X = Al, Ga, In) are calculated using first-principle density functional theory. We show that the desirable for solar photoconversion can be obtained by controlling alloy compositions. ability to manipulate is attributed different s-orbital energies sizes cations. Our bandgaps as function composition provide detailed practical guidance synthesizing oxides with necessary achieve high efficiency photoelectrochemical...
Two-dimensional diamond, also called diamane, has attracted great research attention for its novel physical properties and potential applications in nanoelectronics, ultrasensitive resonators thermal management. Compared with the hexagonal of rectangular diamane are less explored. In this work, using first-principles calculations, we conducted a comprehensive study on electronic, phononic, mechanical three types diamanes. We found that diamanes possess high Debye temperature (722-788 K)...
Using nonequilibrium Green's function method, we investigate the influence of curvature and edge effects on thermal transport during process rolling graphene nanoribbons (GNRs) into carbon nanotubes (CNTs) in transverse direction. The effect results a slight decrease conductance GNRs, which is remarkably different from that longitudinal show strong size chirality dependence, while more sensitive to size. When equals 12.8 nm (49.2 nm) with zigzag (armchair) edge, reduction 2.4% (13.0%) as...
Though the perovskite solar cells have good prospects, there are also some shortcomings, especially impact of Pb on environment and use expensive elements make it difficult to industrialize. Using first-principle density functional theory, we investigated geometry structures, electronic structures optical absorption coefficients non-toxic earth-Abundant 1B-based absorbers. Our results show that Cs2AgAuI6, a toxic-free inexpensive AgAu-based cell absorbers, is suitable one. It has proper HSE...
Two-dimensional transition metals borides TixBxhave excellent magnetic and electronic properties great potential in metal-ion batteries energy storage. The thermal management is important for the safety stability these applications. We investigated lattice dynamical transport of bulk-TiB2and its two-dimensional (2D) counterparts based on density functional theory combined with solving phonon Boltzmann equation. Poisson's ratio bulk-TiB2is positive while it changes to negative monolayer TiB2....