Density Functional Theory (DFT) of Two-Dimensional Materials

Dear Colleagues,

Density functional theory (DFT) has become one of the most important tools for the theoretical study of materials, including for the most part their electronic structure, as well as their structural, mechanical, magnetic, transport, vibrational, and other properties. Moreover, it has become a strong tool for the theoretical prediction of materials, which have not yet been isolated or synthesized experimentally, thus guiding and/or restricting the experimental effort. Due to the increasing interest of the last two decades in the properties and the discovery of new two-dimensional (2D) materials, it was obvious that DFT would be one of the main theoretical tools used for their study.

This Special Issue of Crystals, under the title “Density Functional Theory (DFT) of Two-Dimensional Materials”, aims to become a collection of original research articles utilizing DFT calculations for the study of 2D materials and their properties. We kindly invite contributions to this Special Issue on a wide range of topics, including, but not limited to, the following:

• Theoretical discovery of novel 2D materials with exotic properties;
• Structural, mechanical, electronic, magnetic, optical, and transport properties of 2D materials;
• Nanoflakes and nanoribbons of 2D materials;
• Edge properties of 2D materials;
• The effect of structural distortions or doping on 2D materials’ properties;
• Surface reactivity;
• Applications of 2D materials for energy or environmental applications;
• One-dimensional and three-dimensional materials based on 2D structures.
  

Dr. Zacharias G. Fthenakis
Dr. Nektarios N. Lathiotakis
Guest Editors

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