Title $TiS_{3}$ nanoribbons : width-independent band gap and strain-tunable electronic properties Author Kang, Jun Sahin, Hasan Ozaydin, H. Duygu Senger, R. Tugrul Peeters, François M. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2015 Lancaster, Pa , 2015 Subject Physics Source (journal) Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015 Volume/pages 92(2015) :7 , 8 p. ISSN 1098-0121 1550-235X 1098-0121 Article Reference 075413 Carrier E-only publicatie Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 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-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 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-TiS3 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-TiS3 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-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 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-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000359344100014&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000359344100014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Full text (open access) https://repository.uantwerpen.be/docman/irua/f8c3f2/127760.pdf E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000359344100014&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle