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The Middle Road Less Taken: Electronic-Structure-Inspired Design of Hybrid Photocatalytic Platforms for Solar Fuel Generation
摘要： The development of efficient solar energy conversion to augment other renewable energy approaches is one of the grand challenges of our time. Water splitting, or the disproportionation of H2O into energy-dense fuels, H2 and O2, is undoubtedly a promising strategy. Solar water splitting involves the concerted transfer of four electrons and four protons, which requires the synergistic operation of solar light harvesting, charge separation, mass and charge transport, and redox catalysis processes. It is unlikely that individual materials can mediate the entire sequence of charge and mass transport as well as energy conversion processes necessary for photocatalytic water splitting. An alternative approach, emulating the functioning of photosynthetic systems, involves the utilization of hybrid systems wherein different components perform the various functions required for solar water splitting. The design of such hybrid systems requires the multiple components to operate in lockstep with optimal thermodynamic driving forces and interfacial charge transfer kinetics.
关键词： hybrid systems,water splitting,photocatalytic,charge transfer,solar energy conversion
更新于2025-09-04 15:30:14
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Tuning the electronic structure of hexagonal boron nitride by carbon atom modification: a feasible strategy to reduce sliding friction
摘要： Essentially, the interlayer interaction of the two-dimensional (2D) layered material is dominant, so it is expected to modify the electronic configuration of the system to change the interlayer interaction for the purpose of reducing interlayer sliding friction. In this paper, using density functional theory (DFT) calculation, we report an effective method to reduce the sliding friction between the two-layer hexagonal boron nitride layers for changing the hexagonal boron nitride electronic structure via introducing carbon. Research results indicate that the increase of the potential energy fluctuation along the sliding path increases with the increase of the load, which is caused by the difference of the degree of interlayer interaction on the sliding path with the increase of the load; at the same time, we found that the appearance of C at the B or N position can promote the interlayer charge transfer to different extents (B position is better than N position) in the BN/BN bilayer, and then produce the effect of reducing the energy barrier on the sliding path between the layers.
关键词： hexagonal boron nitride,charge transfer,friction,electronic configuration,2D material
更新于2025-09-04 15:30:14
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Charge transfer across monolayer/bilayer MoS<sub>2</sub> lateral interface and its influence on exciton and trion characteristics
摘要： The charge transfer phenomenon is identified to be a major factor determining exciton and trion characteristics of atomically thin MoS2 layers in various stacking configurations. We report photoluminescence (PL) from CVD-grown layered MoS2 in the presence of a skewed or a deformed triangular-shaped monolayer/bilayer (1L/2L) lateral interface. Integrated PL mapping images over the 1L and 2L MoS2 regions revealed that the neutral exciton emission was significantly enhanced and exhibited an oscillatory behavior in its intensity in the 1L region near the 1L/2L boundary, whereas the negative trion emission remained unchanged. The interplays among the number of MoS2 layers, a substrate, and a geometric boundary structure of the 1L/2L lateral interface turned out to be important in charge transfer due to a modulation in work functions. As a result, PL intensity profiles showed rich features such as a stacking dependent decomposition of excitons and trions, a sharp spectroscopic contrast along the 1L/2L boundary, and a charge transfer relevant to the work function difference at the lateral interface. Our results demonstrate that understanding the MoS2 PL is useful in characterizing the electronic properties in two-dimensional layered nanostructures and sheds light on possible new device applications.
关键词： density functional theory,work function,charge transfer,MoS2,exciton
更新于2025-09-04 15:30:14