“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 15411 |
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We report a comprehensive van der Waals density functional theory study on the adsorption characteristics of four canonical and six epigenetically modified DNA nucleobases on single-layer molybdenum disulfide (SL-MoS2) substrates. All the considered nucleobases are physisorbed on SL-MoS2 with a modest electron transfer, ranging from 0:007eV to 0:041eV, from the adsorbates to
SL-MoS2. Upon the physisorption of adenine, cytosine, guanine, and thymine on the SL-MoS2 sheet, the work function is decreased by 0.29, 0.09, 0.54, and 0.01 eV, respectively. It is shown that the bandgap of SL-MoS2 can be significantly reduced, by as much as 30
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