Hydrophobicity in 2D materials
Two-dimensional (2D) materials played a vital role in realizing countless novel phenomenon in different areas of materials science and condense matter physics in the last decade. Numerous 2D materials emerged to exhibit a large variety of unusual properties, such as the long spin coherence length in graphene, the large spin splitting in transition metal dichalcogenides (TMDCs), and the spin-polarized tunneling across hexagonal boron nitride (h-BN) to name a few. However, for any practical applications of 2D materials (such as sensors or optoelectronics) at room temperature, an exposure to moisture/air/water can drastically alter the proposed electronic properties and device performance. Moreover, similar effects can also be present in the growth process. Therefore, it is highly desirable to investigate the wetting properties of a 2D system (i.e., whether it is hydrophobic or hydrophilic) by combining experimental observations alongside state-of-the-art theoretical models. This can be accomplished in simulation by building a water-2D materials interface and study its contact characteristics. The key aim of this project is to develop insights into hydrophobic (or hydrophilic) properties of 2D materials via density-functional theory based first-principles calculations.