Using density functional theory and nonequilibrium Green's functions-based methods we investigated the electronic and transport properties of monolayer TiS3 pn-junction. We constructed a lateral pn-junction in monolayer TiS3 by using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 pn-junction. In addition, spin dependent current-voltage characteristics of the constructed TiS3 pn-junction were analyzed. Important device characteristics were found such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 pn-junction. These prominent conduction properties of TiS3 pn-junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material.
I. INTRODUCTIONIn recent years, two-dimensional materials have attracted a lot of interest due to their wealth of potential applications in various fields. Among the large family of two-dimensional materials, transition metal dichalcogenides (TMDs) stick out due to their exceptional electronic and optical properties.1-3 TMDs are van der Waals (vdW) stacked layered materials.4-6 Many of the TMDs have been shown to undergo an indirect-to-direct band gap transition when exfoliated down to a monolayer.
7,8Thus they are direct band gap semiconductor in the monolayer form. Due to the chemical versatility of this class of materials they exhibit a wide range of mechanical, electronic and optical characteristics.
9-12In addition to TMDs there is important class of materials that are stable in atomic layer form: transition metal trichalcogenides (TMTs). Similar to TMDs, TMTs also exhibit layered structures that are held together by weak vdW interactions. Most of the crystal structures of TMTs belong to the space group P2 1 /m and they consist of one-dimensional chains of trigonal prisms with the metal atom occupying the center of each prism. Unlike the TMDs, single, few layer or even macroscopicly thick TMTs may display direct-gap semiconducting behavior. Electronic and optical properties of various types of bulk TMTs such as ZrSe 3 , HfSe 3 , TiS 3 , ZrS 3 , ZrTe 3 have been investigated experimentally.13-16 Previous studies have shown that, bulk TiS 3 is an n-type semiconductor with an energy band gap of 1 eV and it was shown that, it has a room temperature electronic mobility of about 30 cm 2 V −1 s −1 . 17 A nonlinear current-voltage characteristics of bulk TiS 3 has been observed below 60 K.18 Compared to TMDs, TMTs have drawn little attention until recently, which changed when the single layer TiS 3 was isolated.
19The exfoliation of a single layer of titanium trisulfide (TiS 3 ), has triggered tremendous interest in the electronic device community.19 Recently Jin et al. theoretically studied structural, electronic and optical properties of titanium and zirconium trichalcogenide monolayers and they found that monolayers of TiTe 3 and ZrTe 3 are metallic, TiSe 3 , ZrSe 3 , and ZrS 3 are indi...