InAs基范德华异质结界面电荷转移特性第一性原理计算的研究进展

由低维InAs材料和其他二维层状材料堆叠而成的垂直范德华异质结构在纳米电子、光电子和量子信息等新兴领域中应用广泛。探索跨结界面的电荷转移机制对于全面理解该类器件的非凡特性至关重要。第一性原理计算在揭示界面电荷转移特性与各种能量稳定型InAs基范德华异质结的电、光、磁等原理物理特性和器件性能变化之间的内在关系方面发挥着不可比拟的作用。文中梳理、总结和探讨了近年来InAs基范德华异质结间界面电荷转移特性的理论研究工作与潜在的功能应用,提出在理论方法和计算精度方面大力发展第一性原理计算的几个途径,为更好地开展InAs基范德华异质结的基础科学研究和应用器件设计提供可借鉴的量化研究基础。     

Coherent Phonon-Induced Modulation of Charge Transfer in 2D Hybrid Perovskites

Electron–phonon interactions play an essential role in charge transport and transfer processes in semiconductors. For most structures, tailoring electron–phonon interactions for specific functionality remains elusive. Here, it is shown that, in hybrid perovskites, coherent phonon modes can be used to manipulate charge transfer. In the 2D double perovskite, (AE2T)₂AgBiI₈ (AE2T: 5,5“-diylbis(amino-ethyl)-(2,2”-(2)thiophene)), the valence band maximum derived from the [Ag_0.5Bi_0.5I₄]^2– framework lies in close proximity to the AE2T-derived HOMO level, thereby forming a type-II heterostructure. During transient absorption spectroscopy, pulsed excitation creates sustained coherent phonon modes, which periodically modulate the associated electronic levels. Thus, the energy offset at the organic–inorganic interface also oscillates periodically, providing a unique opportunity for modulation of interfacial charge transfer. Density-functional theory corroborates the mechanism and identifies specific phonon modes as likely drivers of the coherent charge transfer. These observations are a striking example of how electron–phonon interactions can be used to manipulate fundamentally important charge and energy transfer processes in hybrid perovskites.     

Solution-Mediated Hybrid FAPbI3 Perovskite Quantum Dots for Over 15% Efficient Solar Cell

Organic–inorganic formamidinium lead triiodide (FAPbI₃) hybrid perovskite quantum dot (QD) is of great interest to photovoltaic (PV) community due to its narrow band gap, higher ambient stability, and long carrier lifetime. However, the surface ligand management of FAPbI₃ QD is still a key hurdle that impedes the design of high-efficiency solar cells. Herein, this study first develops a solution-mediated ligand exchange (SMLE) for preparing FAPbI₃ QD film with enhanced electronic coupling. By dissolving optimal methylammonium iodide (MAI) into antisolvent to treat the FAPbI₃ QD solution, the SMLE can not only effectively replace the long-chain ligands, but also passivate the A- and X-site vacancies. By combining experimental and theoretical results, this study demonstrates that the SMLE engineered FAPbI₃ QD exhibits lower defect density, which is beneficial for fabricating high-quality QD arrays with desired morphology and carrier transport. Consequently, the SMLE FAPbI₃ QD based solar cell outputs a champion efficiency of 15.10% together with improved long-term ambient storage stability, which is currently the highest reported value for hybrid perovskite QD solar cells. These results would provide new design principle of hybrid perovskite QDs toward high-performance optoelectronic application.     

High-Performing Quasi-2D Perovskite Photodetectors with Efficient Charge Transport Network Built from Vertically Orientated and Evenly Distributed 3D-Like Phases

Quasi-two-dimensional (Q-2D) perovskites are emerging as one of the most promising materials for photodetectors. However, a significant challenge to Q-2D perovskites for photodetection is their insufficient charge transport ability, which is mainly attributed to their hybrid low-dimensional n-phase structure. This study demonstrates that evenly-distributed 3D-like phases with vertical orientation throughout the film can greatly facilitate charge transport and suppress charge recombination, outperforming the prevalent phase structure with a vertical dimension gradient. Based on such a phase structure, a Q-2D Ruddlesden−Popper perovskite self-powered photodetector achieving a combination of exceptional figures-of-merit is realized, including a responsivity of 0.45 AW⁻¹, a peak specific detectivity of 2.3 × 10¹³ Jones, a 156 dB linear dynamic range, and a rise/fall time of 2.89 µs/1.93 µs. The desired phase structure is obtained by utilizing a double-hole transport layer (HTL), combining hydrophobic PTAA and hydrophilic PEDOT: PSS. Besides, the dependence of the hybrid low-dimensional phase structure is also identified on the surface energy of the buried HTL substrate. This study gives insight into the correlation between Q-2D perovskites’ phase structure and performance, providing a valuable design guide for Q-2D perovskite-based photodetectors.     

High-Efficiency Organic Solar Cells Enabled by Chalcogen Containing Branched Chain Engineering: Balancing Short-Circuit Current and Open-Circuit Voltage,Enhancing Fill Factor

The elaborate balance between the open-circuit voltage (V_OC) and the short-circuit current density (J_SC) is critical to ensure efficient organic solar cells (OSCs). Herein, the chalcogen containing branched chain engineering is employed to address this dilemma. Three novel nonfullerene acceptors (NFAs), named BTP-2O , BTP-O-S , and BTP-2S , featuring different peripheral chalcogen containing branched chains are synthesized. Compared with symmetric BTP-2O and BTP-2S grafting two alkoxy or alkylthio branched chains, the asymmetric BTP-O-S grafting one alkoxy and one alkylthio branched chains shows mediate absorption range, applicable miscibility, and favorable crystallinity. Benefiting from the enhanced π–π stacking and charge transport, an optimal power conversion efficiency (PCE) of 17.3% is obtained for the PM6: BTP-O-S -based devices, with a good balance between V_OC (0.912 V) and J_SC (24.5 mA cm⁻²), and a high fill factor (FF) of 0.775, which is much higher than those of BTP-2O (16.1%) and BTP-2S -based (16.4%) devices. Such a result represents one of the highest efficiencies among the binary OSCs with V_OC surpassing 0.9 V. Moreover, the BTP-O-S -based devices fabricated by using green solvent yield a satisfactory PCE of 17.1%. This work highlights the synergistic effect of alkoxy and alkylthio branched chains for high-performance OSCs by alleviating voltage loss and enhancing FF.     

CuI Encapsulated within Single-Walled Carbon Nanotube Networks with High Current Carrying Capacity and Excellent Conductivity

High current carrying capacity and high conductivity are two important indicators for materials used in microscale electronics and inverters. However, it is challenging to obtain high conductivity and high current carrying capacity at the same time since high conductivity requires a weakly bonded system to provide free electrons, while high current carrying capacity requires a strongly bonded system. In this paper, CuI@SWCNT networks by filling the single-walled carbon nanotubes (SWCNTs) with CuI is ingeniously prepared. CuI@SWCNT shows good stability due to the confinement protection of SWCNTs. Through the host-guest hybridization, CuI@SWCNT networks exhibit a current carrying capacity of 2.04 × 10⁷ A cm⁻² and a conductivity of 31.67 kS m⁻¹. Their current carrying capacity and conductivity are significantly improved compared with SWCNT. The Kelvin probe force microscopy measurements show a drop of surface potential energy after SWCNT filled with CuI, indicating that the CuI guest molecules regulate the position of the Fermi level of SWCNTs, increasing carrier concentration, achieving high conductivity and high current carrying capacity. This study offers ideas and solutions for the regulation of high-performance carbon tube networks, which hold great promise for future applications in carbon-based electronic devices.     

Battery charge equalization circuit with a multi-winding transformer

This study proposes a battery charge equalization circuit with a multi-winding transformer. A full-bridge converter with soft switching is applied at the primary side of a multi-winding transformer for reducing the switching loss and increasing the system efficiency. A voltage doubler type rectifier is used at the secondary side of multi-winding transformer to decrease the number of transformer windings and the conduction loss. The important advantages of the proposed circuit include the following: The charge current is limited by the transformer leakage inductance without any choke inductor, and charge equalization is realized by adjusting the transformer’s turn ratio. A measurement index, charge equalization performance (C.E.P.), is introduced for the performance measurement of the charge equalization method. In experiments, four LiFePO₄ battery modules are connected in series and discharged at different C-rates. The experimental results show that the discharging time of the series-connected battery modules can be greatly increased using the proposed battery charge equalization circuit.     

Photoelectric properties of the photoconducting film composites based on ferrocenyl‐ and carbazolyl‐containing oligomer doped with polymethine dye

New photosensitive polymeric film composites based on oligomer containing ferrocenyl and carbazolyl fragments doped with symmetric polymethine dye are synthesized. Their photoelectric properties are investigated. Photovoltaic properties of these composites are detected. The mechanisms and peculiarities of the photovoltaic and photodielectric effects are discussed.