title: Density functional theory study on boron- and phosphorus-doped hydrogen-passivated silicene.
abstract: When silicene is passivated by hydrogen, a bandgap occurs so that it becomes a semiconductor. Analogous to all the other semiconductors, doping is highly desired to realize the potential of hydrogen-passivated silicene (H-silicene). In the framework of density functional theory (DFT), we have studied the doping of H-silicene with boron (B) and phosphorus (P). The concentration of B or P ranges from 1.4% to 12.5%. It is found that the doping of B or P enables the indirect-bandgap H-silicene to be a semiconductor with a direct bandgap. With the increase of the concentration of B or P, both the valence band and the conduction band shift to lower energies, while the bandgap decreases. Both B- and P-doping lead to the decrease of the effective mass of holes and electrons in H-silicene. For both B- and P-doped H-silicene a subband absorption peak may appear, which blueshifts with the increase of the dopant concentration.
authors.affiliation: State Key Laboratory of Silicon Materials, Department of Materials Science, Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, China. mseyang@zju.edu.cn.
authors.forename: Xiaodong
authors.initials: X
authors.lastname: Pi
authors.forename: Zhenyi
authors.initials: Z
authors.lastname: Ni
authors.forename: Yong
authors.initials: Y
authors.lastname: Liu
authors.forename: Zhichao
authors.initials: Z
authors.lastname: Ruan
authors.forename: Mingsheng
authors.initials: M
authors.lastname: Xu
authors.forename: Deren
authors.initials: D
authors.lastname: Yang