A Novel Two-Dimensional material for next generation piezoelectric and thermoelectric applications

We predicted a new stable monolayer form of SnX₃ family which can be extracted from its bulk structure by exfoliation methods. Dynamical and thermal stabilities were confirmed by phonon and temperature dependent molecular dynamic (MD) calculations. The monolayer maintained its stable structure up to 1000 K without significant structural deformation. SnAs₃ is a nonmagnetic semiconductor material and possess 0.24 eV indirect band gap value. Spin-orbit interaction did not influence electronic and magnetic properties of the material. Due to atomic orientation, SnAs₃ monolayers found to have significant piezoelectric properties. Thermoelectric properties are also conducted using Boltzmann Transport Theory and effects of electronic and phononic contributions are considered for evaluating thermal conductivity. This manuscript details the stability, electronic, magnetic, piezoelectric and thermoelectric properties of a novel two-dimensional material. We believe that SnAs₃ is possible candidate for next generation device applications.