Prediction of high carrier mobility for a novel twodimensional semiconductor of BC6N: First-principles calculation
The first principle calculations are performed to predict phonon-limited carrier mobility for a novel graphene-like semiconductor with BC6N stoichiometry. First, the electron-phonon interaction matrix element (EPIME) from standard Wannier and polar Wannier interpolation schemes is employed to investigate mobility. After considering the polarization, carrier mobility is greatly reduced, so polar optical phonon (POP) scattering plays an important role. At 300 K, the electron mobility for the most stable BC6N − B is predicted to mx=4.51×102 ∼ 8.37×102 and my= 8.35×102 ∼ 1.22×103 cm2V−1s−1, while the hole mobility is estimated to mx=4.79×102 ∼ 8.65×102 and my=9.19×102 ∼ 1.28×103 cm2V−1s−1. Then, longitudinal acoustic phonon deformation potential theory (LAP-DPT) is adopted to calculate the mobility, which leads to an overestimation for carrier mobility in polar semiconductor. Furthermore, the semiempirical model based on the POP scattering is also used to investigate the mobility. It is confirmed that the intrinsic mobility for BC6N is mainly determined by the Fröhlich interaction. The investigation provides a deep understanding of carrier transport properties. It is revealed that C and N co-doped graphene may become a promising material for applications in nanoelectronic devices due to the excellent mechanical behavior, moderate direct band gap and high carrier mobility.