Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

By J. Sivek, H. cSahin, B. Partoens, F. Peeters. 2013

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calculations within the density-functional theory formalism are performed to investigate the chemicalfunctionalization of a graphene-like monolayer of silicon—silicene—with B, N, Al, or P atoms. The structural,electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found tobe valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems withadsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompaniedby an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibitopposite charge transfer, with

Subfields: Materials Chemistry

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