First-Principle Studies of Layered and Nanostructured Materials

Dear Colleagues,

After the rise in graphene, extensive two-dimensional materials have been developed with novel electronic, magnetic, thermal, electronic and optical performances because of the ultra-high surface–volume ratio. The explored results are interesting not only from a fundamental, but also from an applicative point of view. For example, transition metal dichalcogenides, MXenes, phosphorene and others are popular for high-efficiency photovoltaics, photocatalysis, and ultrathin and flexible nanodevices due to their low cost. Besides these monolayered materials, multilayer and nanostructured materials are also attracting tremendous attention, as they present tunable and enhanced physical and chemical properties and are easy to prepare in experiments.

At the same time, computing power is growing rapidly and numerical methods are improving. Theoretical and computational methods have become more reliable, efficient and accurate, enabling an in-depth understanding and interpretation of experimental results and the prediction of materials that can be used for various applications. Over the past decade, first-principle density functional theory simulations have been widely adopted as a general and reliable tool for predicting the properties of a wide range of materials, providing a theoretical basis for experimental work and revealing the potential for new applications of materials. The increasing number of computational and experimental studies have focused on relevant layered and nanostructured materials.

This proposed Special Issue will cover the first-principle investigations of layered and nanostructured materials to explore their potential applications and provide a theoretical guidance for material design. Therefore, this Special Issue calls for papers in (but not limited to) the following areas:

• First-principle computational studies of layered and nanostructured materials for photocatalysts and solar cells;
• Predicting novel layered and nanostructured materials and designing new architectures such as heterostructures for next-generation functional materials;
• The engineering and tuning of 2D materials and architectures for photocatalysts and solar cells via defects, dopants, chemical functionalization, strain engineering, an external electric field, or other methods.
• Theoretical calculations for electronic, magnetic, thermal, electronic and optical properties of 2D materials.

Dr. Kai Ren
Dr. Ke Wang
Guest Editors

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• first-principle calculations
• two-dimensional materials
• architectures and heterostructures
• applications
• defect engineering
• prediction and design