Surface modification regulates the electronic structure and optical properties of SbX (X＝－CN，－NC)
GUO Jia1， ZHANG Pengcheng1， LIU Chunjing1， XIONG Ziqian1， TU Huahua2
1.Public health and management school， Hubei University of Medicine， Shiyan， Hubei 442000， China；2.Hepatobiliary and Pancreatic Surgery of Renmin Hospital， Hubei University of Medicine， Shiyan， Hubei 442000， China
Abstract：Using the first-principles calculation based on the density functional theory， we have systematically investigated the structural stability， electronic and optical properties of antimonene and SbX (X＝CN， NC). The results show that the SbX (X＝CN， NC) transform the buckled structure into quasi-planar structure after being chemically decorated. Phonon dispersion and formation energy analysis reveal that all the three chemically decorated antimonene are energetically favorable and could be synthesized experimentally. Our study shows that indirect wide bandgap antimonene would turn into Dirac materials when surface functionalized by－CN or －NC group. On the other hand， when antimonene is modified with －CN and －NC groups， it will become direct bandgap semiconductors with an energy gap of 0.024 eV and the band structures still have good linear dispersion. The optical properties show that the absorption edge of the three surface modified antimonene are red-shifted and the absorption of infrared and visible light is enhanced， rendering the SbX (X＝CN， NC) a promising candidate for the next generation high-performance optoelectronic devices.
2020, Vol. 54 
