Electronic properties of Janus silicene: New direct band gap semiconductors

Using first-principles calculations, we propose a new class of materials, Janus silicene, which is silicene asymmetrically functionalized with hydrogen and halogen atoms. Formation energies and phonon dispersion indicated that all the Janus silicene systems exhibit good kinetic stability. As compared to silicane, all Janus silicene systems are direct band gap semiconductors. The band gap of Janus silicene can take any value between 1.91 and 2.66 eV by carefully tuning the chemical composition of the adatoms. In addition, biaxial elastic strain can further reduce the band gap to 1.11 eV (under a biaxial tensile strain up to 10%). According to moderate direct band gap, these materials demonstrate potential applications in optoelectronics, exhibiting a very wide spectral range, and they are expected to be highly stable under ambient conditions.