Since the discovery of graphene in 2004, a multitude of one or few layers atomic thick materials, with different mechanical, electronic, magnetic and optical properties have attracted tremendous attention, being interesting not only from fundamental, but also from applicative point of view. In particular several two-dimensional (2D) materials, such as transition metal dichalcogenides, phosphorene, MXenes and others show very high light-matter interaction despite their atomic-like thickness, and thanks to their large surface-volume ratio they are nowadays investigated to be employed for high-efficiency photocatalysis and photovoltaics in low cost, ultrathin and flexible devices.In parallel, computational power is growing rapidly, and numerical methods are constantly being improved. Theoretical/computational tools are becoming more efficient, reliable, and accurate, allowing in-depth understanding and interpretation of experimental results and more importantly prediction and design of materials for various applications. In the past decade, the first-principles Density Functional Theory calculations have been widely adopted as general and reliable approaches to predict a wide spectrum of materials properties, providing a theoretical basis for experimental work, and also unveiling the potential of novel applications of materials.The goal of this research topic is to highlight new designs, advances, and fundamental studies on two-dimensional materials for photocatalysis and photovoltaics using theoretical calculation method. Particular attention will be also directed to understanding the photocatalytic properties. We hope the Research Topic can promote the revealing of the mechanism of the two-dimensional materials using as photocatalysis and photovoltaics, which can provide guidance for future experimental works.This Research Topic aims to publish Original Research and Review articles related to the computational, theoretical studies of 2D materials for functional device applications in photocatalysis and photovoltaics. The Research Topic includes, but are not limited to:• First-principles computational study of ground-state and excited states of 2D semiconducting materials for photocatalyst and solar cells;• Predicting novel 2D materials and designing new architectures such as heterostructure for next generation photocatalyst and solar cells;• Engineering and tuning of 2D materials and the architectures for photocatalyst and solar cells by defects, dopants, chemical functionalization, strain engineering, external electric field, or other methods.
Since the discovery of graphene in 2004, a multitude of one or few layers atomic thick materials, with different mechanical, electronic, magnetic and optical properties have attracted tremendous attention, being interesting not only from fundamental, but also from applicative point of view. In particular several two-dimensional (2D) materials, such as transition metal dichalcogenides, phosphorene, MXenes and others show very high light-matter interaction despite their atomic-like thickness, and thanks to their large surface-volume ratio they are nowadays investigated to be employed for high-efficiency photocatalysis and photovoltaics in low cost, ultrathin and flexible devices.In parallel, computational power is growing rapidly, and numerical methods are constantly being improved. Theoretical/computational tools are becoming more efficient, reliable, and accurate, allowing in-depth understanding and interpretation of experimental results and more importantly prediction and design of materials for various applications. In the past decade, the first-principles Density Functional Theory calculations have been widely adopted as general and reliable approaches to predict a wide spectrum of materials properties, providing a theoretical basis for experimental work, and also unveiling the potential of novel applications of materials.The goal of this research topic is to highlight new designs, advances, and fundamental studies on two-dimensional materials for photocatalysis and photovoltaics using theoretical calculation method. Particular attention will be also directed to understanding the photocatalytic properties. We hope the Research Topic can promote the revealing of the mechanism of the two-dimensional materials using as photocatalysis and photovoltaics, which can provide guidance for future experimental works.This Research Topic aims to publish Original Research and Review articles related to the computational, theoretical studies of 2D materials for functional device applications in photocatalysis and photovoltaics. The Research Topic includes, but are not limited to:• First-principles computational study of ground-state and excited states of 2D semiconducting materials for photocatalyst and solar cells;• Predicting novel 2D materials and designing new architectures such as heterostructure for next generation photocatalyst and solar cells;• Engineering and tuning of 2D materials and the architectures for photocatalyst and solar cells by defects, dopants, chemical functionalization, strain engineering, external electric field, or other methods.