Tuning the Magnetic and Electronic Properties of Janus MoSSe Nanoribbon by Edge Modification: A First‐Principles Study

Abstract

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.