期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 118, 期 48, 页码 28274-28282出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp5095195
关键词
-
资金
- National Natural Science foundation of China [21376131]
Low contact barrier electrodes and various field-emitting devices require a tunable work function, and graphene is a dream material for these applications. In this work, the theoretical investigations on the variation of the work function for monolayer graphene doped with different kinds of atoms from groups IIAVIA of the Periodic Table are reported. The geometry, density of states, dipole moment, and work function of each heteroatom-doped graphene are calculated using ab initio density functional theory with a dispersion correction. The obtained formation energy of the heteroatom-doped graphenes is in the order: N < B < P < O < S < Si < As < Se < Ge < Al < Ga. The work functions without an electric field abide by a periodic law in terms of doping atoms except for O-doped graphene. The calculated results demonstrate that the work functions of all heteroatom-doped graphenes are a linear function of the applied external electric field intensity, and the slopes of the lines deviate from the ideal value to a different extent, which is mainly dependent on the polarization of the heteroatomcarbon bonds and the production of the induced dipole moments of the doped graphenes. The present calculated results make it known that the graphene work function can be tinkered up from 0.5 to 8.5 eV by using different kinds of doping atoms of group IIIAVIA elements and applying an electric field with various intensities. Such a wide range of adjustable work function makes graphene a very promising material for contact electrodes and field-emitting devices.
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