Structural, electronic, and transport properties of 1D Ta2Ni3Se8 semiconducting material

Abstract

Due to their unique properties and potential applications, van der Waals (vdW) crystals with covalently bonded building blocks through vdW interactions have sparked widespread interest. In this article, we introduce a Ta2Ni3Se8 material as an example of an emerging one-dimensional (1D)-vdW-based material. Recently, it was demonstrated that bulk Ta2Ni3Se8 crystals may be effectively exfoliated into a few-chain-scale nanowires using simple mechanical and liquid-phase exfoliation. We performed density-functional theory calculations to get a better understanding of its electrical, magnetic, and transport properties. Theoretically, we expect that this Ta2Ni3Se8 is a semiconducting material, displaying the indirect-to-direct bandgap transition from bulk to single, as well as the band splitting and bandgap opening with the inclusion of Coulomb interaction. Based on deformation potential theory, the carrier mobility of bulk Ta2Ni3Se8 along the axis direction (a-axis) is as high as 264.00 cm2 V−1 s−1 for electrons and 119.62 cm2 V−1 s−1 for holes. The calculated carrier mobility of Ta2Ni3Se8, a 1D single nanowire, is 59.60 cm2 V−1 s−1 for electrons and 42.90 cm2 V−1 s−1 for holes, which is comparable to that of other 1D materials. This confirms that a recently developed field-effect transistor based on Ta2Ni3Se8 nanowires exhibits maximum experimental mobilities of 20.3 and 3.52 cm2 V−1 s−1 for electrons and holes, respectively. On the basis of the obtained intriguing properties of 1D vdW Ta2Ni3Se8 material, it is expected to be a potential candidate for additional 1D materials as channel materials.

Ferromagnetic and half-metallic phase transition by doping in a one-dimensional narrow-bandgap W6PCl17 semiconductor

“…Such high hole mobility determines the excellent transport properties of 1D single-chain W 6 PCl 17 , which is obviously superior to those of most reported 1D chain materials, such as InSeI, 52 SiS 2 54 and Ta 2 Ni 3 Se 8 . 55 In addition, the hole mobility is surprisingly two orders of magnitude larger than the electron mobility. This suggests that 1D single-chain W 6 PCl 17 behaves like a p-type semiconductor.…”

High electron mobility and wide-bandgap properties in a novel 1D PdGeS3 nanochain

“…The electron and hole mobilities are determined to be 1506 and 18 cm 2 V −1 s −1 at room temperature (300 K), respectively. It is worth noting that the electron mobility of the 1D PdGeS 3 nanochain reaches a magnitude of 10 3 cm 2 V −1 s −1 , which is much larger than that of other 1D nanochain materials, such as InSeI, 37 SbSeI, 31 Ta 2 Ni 3 Se 8 , 40 SiS 2 , 32 SiSe 2 , 32 and Sn 2 Se 3 , 33 indicating its excellent electron transport properties. Such large electron mobility can be deduced from the relatively small m * and E 1 for electrons.…”

“…Although 1D materials possess the unique size advantage and are more flexible than 2D layered structures, the predicted 1D materials often have low levels of carrier mobility, e.g. , less than 10 2 cm 2 V −1 s −1 , 31–37,40 which is one to three orders of magnitude smaller than those of most explored 2D materials. Such unsatisfactory transport properties greatly limit the applications of 1D materials in electronic devices.…”

“…3 Numerous 1D materials have been predicted using theoretical methods, including SbXY (X = S, Se; Y = Br, I), 31 SiX 2 (X = S, Se), 32 Sn 2 X 3 (X = S, Se), 33 Te 2 Br, 34 V 2 Se 9 , 35,36 InSeI, 37,38 and Ta 4 SiTe 4 , 39 which has effectively expanded the family of 1D vdW materials. Although 1D materials possess the unique size advantage and are more flexible than 2D layered structures, the predicted 1D materials often have low levels of carrier mobility, e.g., less than 10 2 cm 2 V À1 s À1 , [31][32][33][34][35][36][37]40 which is one to three orders of magnitude smaller than those of most explored 2D materials. Such unsatisfactory transport properties greatly limit the applications of 1D materials in electronic devices.…”

Emerging quasi-one-dimensional material NbS4 with high carrier mobility and good visible-light adsorption performance for nanoscale applications

“…20,21 Therefore, significant efforts have been devoted to exploring 2D materials with satisfactory properties including a finite band gap, high mobility, good stability, and the absence of surface dangling bonds, concomitant with quasi-2D conducting channels for future applications in nanoelectronics. 22 Moreover, along with the boom in the study of 2D nanowire materials 23 and the technological advances in nanotechnology devices, attention has shifted from 2D vdW layered materials to one-dimensional (1D) nanowires. 24 The reduction in the dimension of the 1D nanowire can further increase the surface area and flexibility compared to a 2D system.…”