title: Substantial Band-Gap Tuning and a Strain-Controlled Semiconductor to Gapless/Band-Inverted Semimetal Transition in Rutile Lead/Stannic Dioxide.
abstract: By first-principle calculations, we have systematically studied the effect of strain/pressure on the electronic structure of rutile lead/stannic dioxide (PbO2/SnO2). We find that pressure/strain has a significant impact on the electronic structure of PbO2/SnO2. Not only can the band gap be substantially tuned by pressure/strain, but also a transition between a semiconductor and a gapless/band-inverted semimetal can be manipulated. Furthermore, the semimetallic state is robust under strain, indicating a bright perspective for electronics applications. In addition, a practical approach to realizing strain in SnO2is then proposed by substituting tin (Sn) with lead (Pb), which also can trigger the transition from a large-band-gap to a moderate-gap semiconductor with enhanced electron mobility. This work is expected to provide guidance for full utilization of the flexible electronic properties in PbO2and SnO2.
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus , Brisbane 4001, Queensland, Australia.
authors.forename: Fengxian
authors.initials: F
authors.lastname: Ma
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus , Brisbane 4001, Queensland, Australia.
authors.forename: Yalong
authors.initials: Y
authors.lastname: Jiao
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus , Brisbane 4001, Queensland, Australia.
authors.forename: Guoping
authors.initials: G
authors.lastname: Gao
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus , Brisbane 4001, Queensland, Australia.
authors.forename: Yuantong
authors.initials: Y
authors.lastname: Gu
authors.affiliation: CSIRO Data61, Molecular and Materials Modelling , Docklands 3008, Victoria, Australia.
authors.forename: Ante
authors.initials: A
authors.lastname: Bilic
authors.affiliation: School of Physics, AMBER and CRANN Institute, Trinity College , Dublin 2, Ireland.
authors.forename: Stefano
authors.initials: S
authors.lastname: Sanvito
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus , Brisbane 4001, Queensland, Australia.
authors.forename: Aijun
authors.initials: A
authors.lastname: Du
keywords: band-inverted semimetal; lead dioxide; pressure effect; stannic dioxide; strain effect