Published Research - Department of Chemistry


Date of this Version



Published in Angewandte Chemie International Edition 54:26 (June 22, 2015), pp. 7572–7576; doi: 10.1002/anie.201502107 and Angewandte Chemie 127 (June 22, 2015), pp. 7682–7686; doi: 10.1002/ange.201502107


Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Used by permision.


A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS3) monolayer, is predicted to possess novel electronic properties. Ab initio calculations show that the perfect TiS3 monolayer is a direct-gap semiconductor with a bandgap of 1.02 eV, close to that of bulk silicon, and with high carrier mobility. More remarkably, the in-plane electron mobility of the 2D TiS3 is highly anisotropic, amounting to about 10,000 cm2 V−1 s−1 in the b direction, which is higher than that of the MoS2 monolayer, whereas the hole mobility is about two orders of magnitude lower. Furthermore, TiS3 possesses lower cleavage energy than graphite, suggesting easy exfoliation for TiS3. Both dynamical and thermal stability of the TiS3 monolayer is examined by phonon-spectrum calculation and Born–Oppenheimer molecular dynamics simulation. The desired electronic properties render the TiS3 monolayer a promising 2D atomic-layer material for applications in future nanoelectronics.

Includes Supplemental Materials (Fig. S1)