Electronic, magnetism and optical properties of transition metals adsorbed puckered arsenene

Abstract

The optical, magnetism and electronic characteristics of 16 types of transition metals adsorbed puckered arsenene (TM-arsenene) were investigated by the first principles calculations. The results illustrate that adsorption energy of all TM-arsenene systems is negative, indicating that all TM-arsenene systems possess good stability, whereas the most stable position of TM-arsenene systems is distinct. The observed Mg-, Ni-, Pb-, Pd-, Pt- and Zn-arsenene systems remain nonmagnetic semiconductors, while the Al-, Cu-, Li-, and Na-arsenene systems exhibit the metal behavior. Interestingly, the Co- and V-arsenene systems appear magnetic metal behavior, whereas the Au-, Cr-, Mn-, and Ti-arsenene systems emerge magnetic semiconductor . Moreover, the charge transfer occurs between the puckered arsenene and TM. The work function of the Al-, Au-, Cr-, Cu-, Li-, Mg-, Mn-, Na-, Ni-, Pb-, Ti- and V-arsenene systems is lower than that of pristine puckered arsenene. In particular, the work function of Ti-arsenene systems is as low as 3.26 eV, which is 24.2% lower than that of pristine puckered arsenene. Importantly, the absorption spectrum of puckered arsenene system has two puissant visible absorption peaks which located at 432.3 nm and 645.8 nm, and the absorption intensity in the visible light range is enhanced after the adsorption of transition metal. Therefore, these results reveal that TM-arsenene systems can be effectively used to design for field emission, spin electronics and photocatalysis nanodevices . • The TM-arsenene systems possess good stability, whereas the most stable position of TM-arsenene systems is distinct. • The Co- and V-arsenene systems appear magnetic metal behavior, whereas the Au-, Cr-, Mn-, and Ti-arsenene systems emerge magnetic semiconductor. • The work function of the Al-, Au-, Cr-, Cu-, Li-, Mg-, Mn-, Na-, Ni-, Pb-, Ti- and V-arsenene systems is lower than that of pristine puckered arsenene. • The absorption spectrum of puckered arsenene system has two puissant visible absorption peaks, which is enhanced after the adsorption of transition metal.