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First‐Principles Study on the Electronic, Magnetic, and Optical Properties in TM Atom Doped Cadmium Sulfide Nanosheets
Author(s) -
Chen Xinlian,
Li Ping,
Ren Miaojuan,
Wang Peiji
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900182
Subject(s) - doping , atom (system on chip) , materials science , magnetic moment , magnetism , band gap , magnetic semiconductor , semiconductor , transition metal , condensed matter physics , electronic structure , metal , nanotechnology , optoelectronics , chemistry , physics , metallurgy , biochemistry , computer science , embedded system , catalysis
The authors perform first‐principles calculation on the electronic, magnetic, and optical properties of transition‐metal (TM) atom (Cr, Mn, Fe, Co, or Ni) doped CdS nanosheets (CdSNSs). The results indicate that the pristine CdSNSs are nonmagnetic and exhibit a direct semiconductor feature with the bandgap of ≈1.80 eV. However, TM atom doping results in spin‐polarized states with the preservation of its direct band gap character. The authors find that Cr, Co, or Ni doped nanosheets are half‐metallic. In contrast, Mn and Fe doped nanosheets are still semiconductors. The authors also find that the magnetism of TM‐doped CdS NSs is mainly attributed to the TM atom with a strong localized magnetic moment. Moreover, the red‐shift phenomenon is found in the region below 1.5 eV, which makes TM atom doped CdSNSs a good platform for realizing optical properties in the visible region.