Tuning the electronic properties of Ti–MoS2 contacts through introducing vacancies in monolayer MoS2
Literature Information
Li-ping Feng, Jie Su, Da-peng Li, Zheng-tang Liu
The effect of vacancies in monolayer MoS2 on the electronic properties of a Ti–MoS2 top contact has been investigated using first-principles calculations. A Mo-vacancy is easier to form than a S-vacancy in a Ti–MoS2 top contact, especially under oxidation conditions. A Mo-vacancy eliminates the Schottky barrier of the Ti–MoS2 top contact, and a S-vacancy reduces the Schottky barrier from 0.28 to 0.15 eV. Mo-vacancies are beneficial for obtaining a high quality p-type Ti–MoS2 top contact, whereas S-vacancies are favorable to achieve a high quality n-type Ti–MoS2 top contact. Moreover, defective Ti–MoS2 top contacts have stronger dipole layers, a higher potential step and more transferred charges than a perfect ones. The electronic properties of Ti–MoS2 top contacts can be tuned by intrinsic vacancies in monolayer MoS2. Our findings provide important insights into the future design and fabrication of novel nanoelectronic devices with monolayer MoS2.
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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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