TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

Abstract

The electronic properties, carrier mobility, and strain response of TiS 3 nanoribbons (TiS 3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS 3 NRs strongly depend on the edge type (a or b). All a-TiS 3 NRs are metallic with a magnetic ground state, while b-TiS 3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS 3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS 3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10 3 cm 2 V −1 s −1 . The hole mobility of the b-TiS 3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS 3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS 3 NRs remain unchanged, while the band gap of b-TiS 3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS 3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS 3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.

Strong dichroic emission in the pseudo one dimensional material ZrS3

“…Some examples of these materials are black phosphorus, 7,13,14 group-V TMDCs (ReS 2 and ReSe 2 ), 11,12 and transition metal trichalcogenides (MX 3 ). [15][16][17][18][19] These materials differ from isotropic layered materials in that each individual layer consists of a superlattice of 1D chains extending along one particular lattice direction. Considering in-plane structural anisotropy, angle dependent Raman measurements have been performed to determine the crystal lattice direction of BPs, ReS 2 , and ReS 2 .…”

Broadband negative refraction of hyperbolic highly squeezed graphene plasmons

“…1A, can be modelled by an effective anisotropic surface conductivity of ̿ = [ , , , ]. Contrary to the isotropic metasurface (i.e., , = , ) which supports the propagation of either transversemagnetic (TM) (36,37) or transverse-electric (TE) polaritons (38)(39)(40)(41), the uniaxial metasurface supports the hybrid TM-TE polaritons (20,24,(42)(43)(44).…”

“…From the electromagnetic theory (45), the dispersion relation for hybrid polaritons(42)(43)(44) is derived as…”

Nanoribbons: From fundamentals to state-of-the-art applications

“…Kang et al studied the electronic properties, carrier mobility, and strain response of TiS 3 NRs and found that the edge type of the NR strongly affects the electronic properties. 84 Depending on the edge type, TiS 3 NRs can display metallic or semiconducting behavior which is independent of the ribbon width. This was reported as an important point because in an experiment there can exist NRs with different widths on the same substrate and all these ribbons will have the same electronic bandgap.…”