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Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction
Chen Liang, Bowen Wang, Shaogang Hao +3
Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and propert…
Highly Efficient and Selective Extraction of Gold by Reduced Graphene Oxide
Fei Li, Jiuyi Zhu, Pengzhan Sun +8
Materials that are capable of extracting gold from complex sources, especially electronic waste (e-waste) with high efficiency are needed for gold resource sustainability and effec…
Layer-controlled Ferromagnetism in Atomically Thin CrSiTe Flakes
Cheng Zhang, Le Wang, Yue Gu +9
The research on two-dimensional (2D) van der Waals (vdW) ferromagnets has promoted the development of ultrahigh-density and nanoscale data storage. However, intrinsic ferromagnetis…
Understanding the flat band in 1T-TaS2 using a rotated basis
Li Cheng, Xuanyu Long, Xiaobin Chen +2
Electronic flat bands serve as a unique platform to achieve strongly-correlated phases. The emergence of a flat band around the Fermi level in 1T-TaS in accompany with the deve…
Pressure-enhanced ferromagnetism in layered CrSiTe3 flakes
Cheng Zhang, Yue Gu, Le Wang +7
The research on van der Waals (vdW) layered ferromagnets have promoted the development of nanoscale spintronics and applications. However, low-temperature ferromagnetic properties…
Modulating Electronic Structure of Monolayer Transition Metal Dichalcogenides by Substitutional Nb-Doping
Lei Tang, Runzhang Xu, Junyang Tan +9
Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is ch…
Synthesis of ultrahigh-quality monolayer molybdenum disulfide through in-situ defect healing with thiol molecules
Simin Feng, Junyang Tan, Shilong Zhao +7
Monolayer transition metal dichalcogenides (TMDCs) are two-dimensional (2D) materials with many potential applications. Chemical vapour deposition (CVD) is a promising method to sy…
Unsaturated Single Atoms on Monolayer Transition Metal Dichalcogenides for Ultrafast Hydrogen Evolution
Yuting Luo, Shuqing Zhang, Haiyang Pan +14
Large scale implementation of electrochemical water splitting for hydrogen evolution requires cheap and efficient catalysts to replace expensive platinum. Molybdenum disulfide is o…
Selective doping Barlowite for quantum spin liquid: a first-principles study
Zheng Liu, Xiaolong Zou, Jia-Wei Mei +1
Barlowite is a newly found mineral containing kagome planes. Despite similarities in many aspects to Herbertsmithite , the well-known qu…
Intrinsic Magnetism of Grain Boundaries in Two-dimensional Metal Dichalcogenides
Zhuhua Zhang, Xiaolong Zou, Vincent H. Crespi +1
Grain boundaries (GBs) are structural imperfections that typically degrade the performance of materials. Here we show that dislocations and GBs in two-dimensional (2D) metal dichal…
Vapor Phase Growth and Grain Boundary Structure of Molybdenum Disulfide Atomic Layers
Sina Najmaei, Zheng Liu, Wu Zhou +7
Single layered molybdenum disulfide with a direct bandgap is a promising two-dimensional material that goes beyond graphene for next generation nanoelectronics. Here, we report the…
Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride
Yuanyue Liu, Xiaolong Zou, Boris I. Yakobson
A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than correspondi…