Title Tuning carrier confinement in the $MoS_{2}$/$WS_{2}$ lateral heterostructureTuning carrier confinement in the $MoS_{2}$/$WS_{2}$ lateral heterostructure Author Kang, Jun Sahin, Hasan Peeters, François M. Faculty/Department Faculty of Sciences. Physics Research group Condensed Matter Theory Publication type article Publication 2015Washington, D.C., 2015 Subject Physics Chemistry Engineering sciences. Technology Source (journal) The journal of physical chemistry : C : nanomaterials and interfaces. - Washington, D.C., 2007, currens Volume/pages 119(2015):17, p. 9580-9586 ISSN 1932-7447 ISI 000353930700066 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and Charge localization in lateral and combined lateral vertical heterostructures of MoS2 and WS2. First, we Show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the constituents in a lateral heterostructure also determines how the electrons and holes are confined. Creating combined lateral vertical heterostructures of MOS2/WS2 provides another way cif tuning the charge confinement. These results provide possible ways to tune the carrier confinement in MoS2/WS2 heterostructures, which are interesting for its practical: applications in the future. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000353930700066&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000353930700066&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000353930700066&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle