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The effects of vacancies on the electronic properties of transition metal dichalcogenide (TMD) semiconductors is studied and the absorption of water demonstrated by modeling molybdenum disulfide (MoS2) nanoscale devices. The simulations presented here combine molecular dynamics (MD), density functional theory (DFT), and non-equilibrium Green's function (NEGF) formalism. Combining these methods, the...
We present findings from a recent molecular dynamics study of multilayer adsorption of tetrafluoromethane (CF4) onto two atomically flat but chemically and structurally different substrates: graphite (hydrophobic) and hydroxylated α-quartz (hydrophilic). Simulations in this study were carried out at temperatures in the range of 60–120K. Subsequent analysis shows that the structure and character of...
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