Effect of uniaxial deformation along the trigonal axis on the band structure of bulk bismuth

Due to the small indirect overlap of the valence and conduction bands, as well as the small direct band gap sensitive to external impact, bismuth is of great interest for stress engineering of band structure. In this work, we study the effect of uniaxial deformation along the trigonal axis of a bismuth crystal on its band structure using the density functional theory modeling. A transition to the semiconductor state occurs upon compressive deformation along the trigonal axis, as well as a transition to the gapless state at the L -point upon tensile deformation. The obtained results provide a deeper understanding of the patterns of change in the band structure of bismuth under uniaxial deformation and will serve as a basis for the analysis of the experimental results of studying the transport properties of thin bismuth films under conditions of in-plane deformation.