First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts
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First-principles analysis of MoS2 Ti2C and MoS2 Ti2CY2 (Y=F and OH) all-2D semiconductor metal contacts.pdf
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ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2013-06-13Permanent link to this record
http://hdl.handle.net/10754/315764
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First-principles calculations are used to explore the geometry, bonding, and electronic properties of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH) semiconductor/metal contacts. The structure of the interfaces is determined. Strong chemical bonds formed at the MoS2/Ti2C interface result in additional states next to the Fermi level, which extend over the three atomic layers of MoS2 and induce a metallic character. The interaction in MoS2/Ti2CY2, on the other hand, is weak and not sensitive to the specific geometry, and the semiconducting nature thus is preserved. The energy level alignment implies weak and strong n-type doping of MoS2 in MoS2/Ti2CF2 and MoS2/Ti2C(OH)2, respectively. The corresponding n-type Schottky barrier heights are 0.85 and 0.26 eV. We show that the MoS2/Ti2CF2 interface is close to the Schottky limit. At the MoS2/Ti2C(OH)2 interface, we find that a strong dipole due to charge rearrangement induces the Schottky barrier. The present interfaces are well suited for application in all-two-dimensional devices.Citation
Gan L-Y, Zhao Y-J, Huang D, Schwingenschlögl U (2013) First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts. Phys Rev B 87. doi:10.1103/PhysRevB.87.245307Publisher
American Physical Society (APS)Journal
Physical Review BAdditional Links
http://link.aps.org/doi/10.1103/PhysRevB.87.245307ae974a485f413a2113503eed53cd6c53
10.1103/PhysRevB.87.245307