High-throughput screening of two-dimensional materials and prediction of photocatalytic performances

In recent years, a variety of excellent two-dimensional (2D) materials have been successfully prepared by mechanical isolation, liquid-phase exfoliation and molecular beam epitaxial growth, which greatly promotes the exploration of the special properties of 2D materials. Traditional “trail and error methods” are facing challenges such as low efficiency, high cost and lack of guidance, so it is extremely difficult to explore novel 2D materials. In contrast, first-principles calculations can not only compute and simulate a large number of new 2D materials to predict their structure and physical properties, but also design their possible synthesis paths and methods by referring to the predicted properties. With the continuous improvement of supercomputers and the establishment of a large number of material databases, potential 2D structures can be screened out by using different algorithms, and targeted design of 2D materials can be achieved by combining first-principles calculations. The first-principles calculations can simulate the structure of 2D materials, predict their stability, and rationally design the synthesis route according to the simulation results. At present, many 2D material structures have been predicted by theoretical calculations and many of them have been synthesized by experiments. For example, the graphene analogue silicene has attracted much attention. The results of first-principles calculations show that itexhibitsa buckled honeycomb structure. Based on the calculation of phonon spectrum and molecular dynamics simulation, the structure is stable below1000 K. The calculation results show that Si can be well adsorbed on the Ag(110) surface and silicene was successfully obtained on the Ag(111) surface several years later. Compared with the traditional “trial and error method”, although the first-principles calculations can accelerate the discovery of 2D materials, it still does not get rid of the constraints of “intuition” and causes a waste of resources. First-principles calculations heavily rely on scientific intutition, which would lead to the waste of calcualtion resources. The emergence of high-throughput computing can reduce the waste of computing resources. It provides an effective method for the discovery and screening of novel 2D materials. Through various algorithms, novel 2D materials are excavated from theconstructed databases, such as inorganic crystal structure database, crystal open database, Materials Project database, etc. High-throughput screening combined with first-principles calculations can realize the targeted design of materials. For example, through high-throughput calculations, potential 2D materials are screened from materials databases. After that, the stability, band gap, carrier mobility, light absorption and the position of band edge for the screened 2D materials can be predicted by first-principles calculations. Therefore, the design of 2D photocatalytic materials with guidance and the evaluation of photocatalytic performance greatly promote the development of 2D photocatalytic materials. Based on high-throughput screening and first-principles calculations, predicting the structural and physical properties of 2D materials exhibits advantages that traditional experiments can not achieve. These advantages have greatly promoted the discovery and research of 2D materials. We introduced the methods of theoretical calculation and summarized the research results of structure design and performance prediction of 2D materials. Finally, based on these research advances, the future development of this field is prospected.