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Tuning the Magnetic and Electronic Properties of Janus MoSSe Nanoribbon by Edge Modification: A First‐Principles Study
Author(s) -
Zheng Fangfang,
Guo Wenyu,
Sun Shoutian,
Ye Xiang
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.201900106
Subject(s) - condensed matter physics , magnetic moment , band gap , enhanced data rates for gsm evolution , materials science , zigzag , janus , ferromagnetism , semiconductor , spin (aerodynamics) , half metal , charge (physics) , magnetic semiconductor , nanotechnology , physics , spintronics , optoelectronics , telecommunications , geometry , mathematics , quantum mechanics , computer science , thermodynamics
The magnetic and electronic properties of Janus MoSSe nanoribbon (JMoSSeNR) passivated by different non‐metal atoms are investigated by first‐principle calculation method. The magnetic and electronic properties of JMoSSeNR exhibit strong dependence on edge modification. The results show that the bare zigzag JMoSSeNR (ZJMoSSeNR) is a ferromagnetic metal and possesses magnetic moment of 1.91 µ B cell −1 . Its spin density is found to distribute on both sides and concentrate on the edge S, Se, and Mo atoms. After edge modification, the spin charge on the edge of ZJMoSSeNR is redistributed, and the magnetic moment of passivated ZJMoSSeNR is significantly reduced. The spin charge of ZJMoSSeNR‐H‐O only concentrates on one side which is different from both sides’ situation of the bare one and ZJMoSSeNR‐H. For armchair JMoSSeNR (AJMoSSeNR), it is found that the bare AJMoSSeNR is a semiconductor with an indirect band gap of 0.46 eV. Edge modification can also improve the stability of AJMoSSeNR and affect the band gap, which makes AJMoSSeNR‐H and AJMoSSeNR‐H‐F transform to direct band gap semiconductor. Similar to ZJMoSSeNR, AJMoSSeNR‐H‐O is also relatively stable, and the band gap will increase to around 1.35 eV with the increasing width.