N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties
Literature Information
Fang Zhang, Xingqiang Shi, Hui Pan
Two dimensional (2D) nanomaterials have demonstrated huge potential in wide applications from nanodevices to energy harvesting/storage. In this work, we propose a new class of 2D monolayers, nitrogen-functionalized MXenes (Nb2CN2 and Ta2CN2), based on density-functional theory (DFT). We find that these monolayers are direct semiconductors with near linear energy dispersions at the Γ point. M2CN2 monolayers have significant small effective mass and show an ultra-high mobility of up to 106 cm2 V−1 s−1. We show that the electronic structures of the M2CN2 monolayers can be easily controlled by biaxial and uniaxial strains. Importantly, the carrier mobility and direct band gap can be dramatically increased within a certain range of strain. A direct–indirect band gap transition can be triggered and the band gap can be tuned under strain. The tunable electronic properties are attributed to the structural changes and charge redistribution under stain. Our findings demonstrate that N-functionalized MXenes are promising materials for nanodevices with high speed and low power.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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