2015/01/10 by Jun Dai, Xiao Cheng Zeng
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Ab initio #Ab initio quantum chemistry methods #Anisotropy #Band gap #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Direct and indirect band gaps #Electron mobility #Graphene research and applications #MXene and MAX Phase Materials #Materials science #Molecular physics #Molecule #Monolayer #Nanoelectronics #Nanotechnology #Optoelectronics #Organic chemistry #Phonon #Physics #Semiconductor #Silicon #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1002/anie.201502107
4 figures
arxiv created 2015/01/10 · openalex publication_date 2015/05/12 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 cm(2) 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.