Versatile Electronic and Magnetic Properties of SnSe₂ Nanostructures Induced by the Strain

Abstract

First-principles calculations were employed to explore the electronic and magnetic properties of a twodimensional (2D) SnSe 2 monolayer sheet and its derived onedimensional (1D) nanoribbons and nanotubes. The results unveiled that the semiconductor−metal or metal−semiconductor transition can be realized by subtly controlling the strain for all these nanostructures. Surprisingly, without introduction of impurities and the absence of transition metal atoms, a −10% compressive strain can induce magnetic behaviors in SnSe 2 armchair nanoribbons and the emerged magnetic moment increases rapidly and linearly with the increase of strain. The magnetism is found to be stemmed from the nonmetallic anionic Se atom at the ribbon edge. The tunable electronic and magnetic properties can be well understood through the analysis of partial charge density distribution and partial density of states. It was found that the direction of applied strain is a determined factor that can affect the energy shift of Se p orbital, leading to different composition of the states near the Fermi level. Finally, the stabilities of these SnSe 2 nanostructures were evaluated for the possibility of experimental realizations. We believe that our results will provide useful information for their potential applications in electromechanical nanodevices, which will stimulate further experimental and theoretical investigations in this field.

Strain induced modulation to the magnetism of antisite defects doped monolayer MoS2

“…In recent years atomically thin two-dimensional (2D) materials, such as graphene, hexagonal BN and transition metal dichalcogenides (TMD), have gained significant attention due to their unique physical and chemical properties as well as numerous potential applications [1][2][3][4][5][6][7]. For prospective applications in low-dimensional spintronic, considerable efforts have been devoted to investigate the magnetic properties of 2D materials [5][6][7][8][9][10][11][12].…”

“…For prospective applications in low-dimensional spintronic, considerable efforts have been devoted to investigate the magnetic properties of 2D materials [5][6][7][8][9][10][11][12]. As known the operation of spintronic devices require generation and detection of tunable spin currents, which can ideally be done using a ferromagnetic semiconductor.…”

Magnetism of Ta dichalcogenide monolayers tuned by strain and hydrogenation

“…14 The properties of 2D TMDs vary from semiconducting (MoS 2 , WS 2 ) to metallic (NbSe 2 , TaS 2 ) and magnetic (VS 2 , VSe 2 ). [15][16][17][18] Very recently, it has become clear that 2D TMDs exhibit striking physical-property changes due to strain, 14,[19][20][21][22][23][24][25][26][27] chemical functionalization, [28][29][30][31][32][33] doping with transition metals, 34 and external electric fields. 35 For instance, it has been demonstrated experimentally that strain modulates the bandgap of monolayers and bilayers in MoS 2 .…”

“…Examples are the strong effect of uniaxial and isotropic strains on the electronic properties of early MX 2 monolayers (M ¼ Sc, Ti, Zr, Hf, Ta, Cr; X ¼ S, Se, Te), 20 strain-induced bandgap changes in MoS 2 , 21 and semiconductor-to-metal transitions in SnSe 2 . 22 An emerging topic in 2D TMD research is the investigation of magnetic degrees of freedom. Magnetic effects are important by themselves, due to potential applications in spin electronics and because they are coupled with other physical phenomena such as electrical conductivity.…”

Mechanical Properties, Electronic Structures, and Potential Applications in Lithium Ion Batteries: A First-Principles Study toward SnSe2 Nanotubes

“…Only spin-unpolarized results are presented in this work as our earlier results showed that all of the SnSe 2 NTs are nonmagnetic. 34 For the geometric calculations, the Brillouin zone sampling was using six Monkhost−Pack 52 k point grids. On the basis of the equilibrium structures, 21 k points were then used to compute the electronic band structures.…”