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A method was developed to calculate the free energy of 2D materials on substrates and was demonstrated by the system of graphene and {gamma}-graphyne on copper substrate. The method works at least 3 orders faster than state-of-the-art algorithms, and the accuracy was tested by molecular dynamics simulations, showing that the precision for calculations of the internal energy achieves up to 0.03% in a temperature range from 100 to 1300K. As expected, the calculated the free energy of a graphene sheet on Cu (111) or Ni (111) surface in a temperature range up to 3000K is always smaller than the one of a {gamma}-graphyne sheet with the same number of C atoms, which is consistent with the fact that growth of graphene on the substrates is much easier than {gamma}-graphyne.
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since its first re
Two-dimensional (2D) materials are increasingly being used as active components in nanoscale devices. Many interesting properties of 2D materials stem from the reduced and highly non-local electronic screening in two dimensions. While electronic scre
The growth process of single layer graphene with and without substrate is investigated using ab initio, finite temperature molecular dynamic calculations within density functional theory. An understanding of the epitaxial graphene growth mechanisms i
Motivated by recent advances on local conductance measurement techniques at the nanoscale, timely questions are being raised about what possible information can be extracted from a disordered material by selectively interrogating its transport proper
Low-resistivity metal-semiconductor (M-S) contact is one of the urgent challenges in the research of 2D transition metal dichalcogenides (TMDs). Here, we report a chloride molecular doping technique which greatly reduces the contact resistance (Rc) i