Substantial Band-Gap Tuning and a Strain-Controlled Semiconductor to Gapless/Band-Inverted Semimetal Transition in Rutile Lead/Stannic Dioxide

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 SnO₂ is 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 PbO₂ and SnO₂.