Anisotropic Single-Layer Tilted α-Bi: Identification of Uniaxial Strain via Raman Spectrum

Abstract

In the present study, the structural, vibrational, electronic, and elastic properties of single-layer alpha-Bi are investigated by performing density functional theory-based first-principles calculations. Structural optimizations show that free-standing alpha-Bi possesses a tilted black phosphorus-like anisotropic structure. The phonon band dispersions and linear-elastic parameters reveal the dynamical and mechanical stability of the alpha-Bi structure, respectively. In addition, quantum molecular dynamics simulations indicate the thermal stability of the single layer at room temperature. Electronically, it is found that alpha-Bi exhibits an indirect band gap semiconducting behavior, whose hole and electron effective masses are shown to be orientation-dependent with the latter being more anisotropic. Such anisotropic effective masses reveal orientation-dependent transport properties in single-layer alpha-Bi. Moreover, the orientation-dependent elastic features of alpha-Bi show that at an angle of 45 degrees with respect to the zigzag (ZZ) orientation, an auxetic behavior is predicted for the structure. Furthermore, the impact of uniaxial strains along the two main orientations (ZZ and armchair directions) is investigated on the vibrational properties of single-layer alpha-Bi. The phononic stability of the structure is first predicted at the strain limits (+/- 5) for both directions, and the results reveal the preserved stability of the single layer under both compressive and tensile strains. The calculated Raman spectra under uniaxial strains show that the type (compressive or tensile) and the direction of the applied strain can be deduced from the Raman spectra analysis. Overall, strain-induced modifications in the Raman spectrum of 2D alpha-Bi in terms of the peak positions may be useful tools for the characterization of induced strain in experimental studies.