The first-principles prediction of two-dimensional indium-arsenide bilayers

Abstract

Two-dimensional (2D) materials are attractive candidates for the next generation of electronics. New electronic properties, such as the emerging Dirac fermion in graphene, have been recorded. The stacking layers of 2D materials may enable the development of new devices of novel functionality. In this study, the theory of first principles was employed in order to determine the properties of a new bilayer InAs (NB–InAs) and to compare its characteristics with those of structures already described in earlier studies. The calculations of the phonon spectra, combined with simulations of ab initio molecular dynamics (MD), demonstrate that NB-InAs is kinetically stable. A desirable indirect band gap of 1.07 eV and the anisotropic nature of the structure are important features, in comparison with other existing structures. The effective mass calculations suggest that NB-InAs manifests a relatively high carrier mobility in x and y direction (370–980 and 79–411 cm2V-1s-1 for electrons and holes, respectively), compared to MoS2, as an example. The significant indirect band gap and the high carrier mobility qualify NB-InAs as a promising candidate for a new generation of nanoelectronics devices.