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A new multifunctional 2D material is theoretically predicted based on systematic ab-initio calculations and model simulations for the honeycomb lattice of endohedral fullerene W@C28 molecules. It has structural bistability, ferroelectricity, multiple magnetic phases, and excellent valley characters and can be easily functionalized by the proximity effect with magnetic isolators such as MnTiO3. Furthermore, we may also manipulate the valley Hall and spin transport properties by selectively switch a few W@C28 molecules to the metastable phase. These findings pave a new way in integrate different functions in a single 2D material for technological innovations.
In this paper, we discuss the results of our study of the synthesis of endohedral iron-fullerenes. A low energy Fe+ ion beam was irradiated to C60 thin film by using a deceleration system. Fe+-irradiated C60 thin film was analyzed by high performance
Well-protected magnetization, tunable quantum states and long coherence time are desired for developing magnetic molecules as qubits quantum information processing and storage. Based on the first-principles calculations and dynamic simulations, we de
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of charged defect
Identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPE) requires a deep understanding of underlying carrier recombination mechanisms. Yet, the dominant mechanism of carrier recombination at def
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered various attract