Jijun Zhao

Navigating Sparse Singlet Fission Chemical Space: An Intelligent Generative-Predictive Paradigm

Longfei Lv, Li Fu, Si Zhou, Lingzhi Zhao et autres

Singlet fission (SF) offers a promising route to surpass the Shockley-Queisser limit by converting a photoexcited singlet exciton into two triplet excitons, thereby enhancing photovoltaic energy conversion efficiency. However, efficient SF process requires stringent energetic requirements among low-lying excited states, which makes …

Navigating Sparse Singlet Fission Chemical Space: An Intelligent Generative-Predictive Paradigm

Longfei Lv, Li Fu, Si Zhou, Lingzhi Zhao et autres

Singlet fission (SF) offers a promising route to surpass the Shockley-Queisser limit by converting a photoexcited singlet exciton into two triplet excitons, thereby enhancing photovoltaic energy conversion efficiency. However, efficient SF process requires stringent energetic requirements among low-lying excited states, which makes …

Heterometal-Controlled Electron–Vibration Coupling and Carrier Relaxation Dynamics in Au3M2 (M = Cu, Ag) Nanoclusters

Hongmei Che, Yu Chen, Wei Pei, Xiuyun Zhang et autres

Understanding how heterometal substitution regulates excited-state dynamics is essential for designing atomically precise nanoclusters. Here, we combine time-dependent density functional theory and nonadiabatic molecular dynamics to investigate Au3M2 (M = Cu, Ag) nanoclusters. Despite nearly identical geometries, Ag-to-Cu substitution markedly alters their …

cn, Éthiopie (code pays fourni par la source)

Spintronics in cluster-assembled one-dimensional materials with a screw dislocation

Yu Guo, Lu Zhou, Ying Zhao, Fan Zhang et autres

Integrating pronounced spin-orbit coupling (SOC) with broken inversion symmetry opens unprecedented routes to spintronic functionalities. As an alternative to atomic crystal, cluster assembly allows functional materials with tailored properties to be created through precise structural design. Here, motivated by the successful synthesis …

cn (code pays fourni par la source)

Termination-Dependent Synchronous Tuning of Bright- and Dark-Exciton Radiative Lifetimes in Fullerene-Based C36-2D Heterostructures

Ning Li, Yuxi Wang, Yang Zhao, Jijun Zhao et autres

Excitons play a central role in optoelectronic, quantum-information, and energy conversion processes, and understanding their radiative recombination behavior is essential for exciton regulation in low-dimensional materials. Here, we employed density functional theory and many-body perturbation theory within the GW-Bethe-Salpeter equation (GW-BSE) framework …

cn, Éthiopie (code pays fourni par la source)

Engineering high-spin cobalt centers via cation-anion co-doping to boost polysulfide conversion in lithium-sulfur batteries

Fen Li, Guo Liu, Qi Zeng, Xiaoxiang Sun et autres

cn (code pays fourni par la source)

Borophene Quantum Dots: A Sustainable Platform for Polarization-Sensitive Infrared Photodetectors

Xiaowei Yang, Pengju Wang, Li Fu, Si Zhou (669724) et autres

Abstract Two-dimensional borophene is renowned for its exceptional metallicity and high electrical conductance. However, realizing its full potential in electronic and optoelectronic devices is hindered by the fundamental challenge of bandgap engineering. Although boron quantum dots (QDs) derived from bulk boron phases …

cn (code pays fourni par la source)

Structure-Induced Spin Switching in Triple-Decker Metal–Ring–Metal Nanoclusters

Yu Zhou, Ying Song, Xueke Yu, Si Zhou et autres

Controlling the spin state of single molecules is central to the next-generation molecular electronics and spintronic architectures. Using first-principles computational methods, we systematically investigate the geometrical, electronic structures, magnetic properties, and transport behaviors of the sandwich-like [Cp– M (cyclo- E 5 ) …

cn (code pays fourni par la source)

Coupled Electronic and Structural Dynamics Enable Spin Switching in Endohedral Fullerenes

Ying Song, Yi Zhou, Xueke Yu, Si Zhou et autres

The pursuit of information storage with ultrahigh density has positioned single-atom magnets as key components for future spintronic applications. However, the magnetic stability of isolated atoms is often compromised by the environmental decoherence. Although large fullerene cages can stabilize single-atom magnetism, their …

cn (code pays fourni par la source)

Transient Laser-Induced Magnetic Order and Relaxation Pathways in TiCrCT 2 ( T = O, F) MXenes

Xueke Yu, Qi Gao, Bo Li, Wei Pei et autres

Ultrafast spin manipulation in low-dimensional magnetic materials is essential for next-generation spintronic devices, yet the microscopic mechanisms governing spin dynamics, especially the role of surface termination, remain unclear. Here, TiCrCT 2 (T = O, F) MXenes are systematically investigated using real-time time-dependent …

cn, us (code pays fourni par la source)

CORRIGENDUM: Electrically tunable permanent dipole moment switching in fullerene: encapsulated water for single: molecule electronics (2025 J. Phys. D.: Appl. Phys. 58 385302)

Ying Song, Jie Yang, Yu Zhou, Xueke Yu et autres

CORRIGENDUM: Electrically tunable permanent dipole moment switching in fullerene: encapsulated water for single: molecule electronics (2025 J. Phys. D.: Appl. Phys. 58 385302), Song, Ying, Yang, Jing, Zhou, Yu, Yu, Xueke, Zhou, Si, Zhao, Jijun, Pei, Wei

cn (code pays fourni par la source)

Ultra-wide bandgap, piezoelectricity, and spin–orbit coupling in cluster-assembled monolayers

Huilin Wang, Lu Zhou, Yingjie Wei, Yu Guo et autres

Abstract Two-dimensional (2D) ultra-wide bandgap (UWBG) semiconductors are essential for extreme-condition electronics and deep-ultraviolet (UV) optoelectronics, yet their diversity is limited. Here, have established tetrahedral [MCl 4 ] 2− clusters (M = Be, Mg, Ca, Sr, Fe, Co, Ni, Zn and Cd) …

cn (code pays fourni par la source)