Electron transport in MoWSeS monolayers in the presence of an external electric field
文献信息
Nourdine Zibouche, Pier Philipsen, Thomas Heine, Agnieszka Kuc
The influence of an external electric field on single-layer transition-metal dichalcogenides TX2 with T = Mo, W and X = S, Se (MoWSeS) has been investigated by means of density-functional theory within two-dimensional periodic boundary conditions under consideration of relativistic effects including the spin–orbit interactions. Our results show that the external field modifies the band structure of the monolayers, in particular, the conduction band. This modification has, however, very little influence on the band gap and effective masses of holes and electrons at the K point, and also the spin–orbit splitting of these monolayers is almost unaffected. Our results indicate a remarkable stability of the electronic properties of TX2 monolayers with respect to gate voltages. A reduction of the electronic band gap is observed starting only from field strengths of 2.0 V Å−1 (3.5 V Å−1) for selenides (sulphides), and the transition to a metallic phase would occur at fields of 4.5 V Å−1 (6.5 V Å−1).
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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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