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- Title
Photoelectric and Magnetic Variation of Transition Metal-Doped Monolayer TiS<sub>2</sub>: A First-Principles Calculation.
- Authors
Liu, Huaidong; Yang, Lu; Zhao, Yanshen; Sun, Shihang; Wei, Xingbin
- Abstract
In this paper, a first-principles study of the stability, electronic structure, and magnetic and optical properties of transition metal (TM)-doped monolayer TiS2 systems has been carried out based on the GGA + U methodology under density functional theory. Formation energies, binding energies, phonon spectra, and molecular dynamics calculations indicate the stability of the systems. The Mn-, Fe-, and Co-doped systems exhibit magnetic narrow-band semiconductor properties, with Mn doping inducing the most sizable net magnetic moments. The V- and Mo-doped systems demonstrate magnetic-metallic properties, and incorporating Nb, Ta, and W gives the monolayer TiS2 system semi-metallic properties. The absorption band edges of the doped systems are all redshifted, in which V and Mo doping produces strong orbital hybridization at the Fermi energy level, generates new dielectric peaks in the low-energy region, and extends the absorption range of infrared light, which significantly enhances the optical response of the system. This study provides a theoretical reference for the application of monolayer TiS2 in nanospin and optoelectronics.
- Subjects
MAGNETIC declination; MAGNETIC transitions; ORBITAL hybridization; MONOMOLECULAR films; MAGNETIC semiconductors; PHOTOELECTRICITY; REDSHIFT
- Publication
Journal of Superconductivity & Novel Magnetism, 2024, Vol 37, Issue 3, p639
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-024-06707-8