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Photoelectric and Magnetic Variation of Transition Metal-Doped Monolayer TiS2: A First-Principles Calculation.
- Source :
-
Journal of Superconductivity & Novel Magnetism . Mar2024, Vol. 37 Issue 3, p639-655. 17p. - Publication Year :
- 2024
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 15571939
- Volume :
- 37
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Journal of Superconductivity & Novel Magnetism
- Publication Type :
- Academic Journal
- Accession number :
- 175895795
- Full Text :
- https://doi.org/10.1007/s10948-024-06707-8