Tension-Tailored Electronic and Magnetic Switching of 2D Ti2NO2

Chen, Wenzhou1; Li, Hai-Feng1; Shi, Xingqiang2; Pan, Hui1

2017-11-23

10.1021/acs.jpcc.7b08496

Journal of Physical Chemistry C   影响因子和分区

1932-7447

Two-dimensional (2D) nanomaterials with tunable electronic and magnetic properties are promising for their versatile applications in multifunctional devices. In this work, we present a first-principles study on the electronic and magnetic transitions of 2D Ti2NO2 monolayer achieved by applying tension. We show that 2D Ti2NO2 experiences a transition from ferromagnetic half-metal to antiferromagnetic semiconductor as tension increases up to a certain level. We find that charge redistribution occurs with the extension of bond length due to the suppressed crystal field splitting. We further show that the charge transfer between e(g) and t(2g) orbitals gives rise to the shift of the energy levels and opens a gap near the Fermi level, resulting in the electronic transition. The semiconducting nature favors the superexchange coupling, leading to the magnetic transition from the ferromagnetic state to the antiferromagnetic state. We expect that the 2D Ti2NO2 monolayer with tunable electronic and magnetic properties may find applications in nanodevices, such as spintronics and sensors.

SCI ; EI

英语

其他

NSF of China[11474145] ; NSF of China[11334003]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000416496200013

AMER CHEMICAL SOC

20174904483101

Antiferromagnetism ; Bond length ; Charge transfer ; Ferromagnetic materials ; Ferromagnetism ; Magnetic properties ; Monolayers ; Nanostructured materials ; Titanium compounds

Magnetism: Basic Concepts and Phenomena:701.2 ; Magnetic Materials:708.4 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2

Web of Science

1.Univ Macau, Inst Appl Phys & Mat Engn, Macau, Macao Sar, Peoples R China
2.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China

Chen, Wenzhou,Li, Hai-Feng,Shi, Xingqiang,et al. Tension-Tailored Electronic and Magnetic Switching of 2D Ti2NO2[J]. Journal of Physical Chemistry C,2017,121(46):25729-25735.

Chen, Wenzhou,Li, Hai-Feng,Shi, Xingqiang,&Pan, Hui.(2017).Tension-Tailored Electronic and Magnetic Switching of 2D Ti2NO2.Journal of Physical Chemistry C,121(46),25729-25735.

Chen, Wenzhou,et al."Tension-Tailored Electronic and Magnetic Switching of 2D Ti2NO2".Journal of Physical Chemistry C 121.46(2017):25729-25735.