Structure search of two-dimensional systems using CALYPSO methodology

Abstract

The dimensionality of structures allows materials to be classified into zero-, one-, two-, and threedimensional systems. Two-dimensional (2D) systems have attracted a great deal of attention and typically include surfaces, interfaces, and layered materials. Due to their varied properties, 2D systems hold promise for applications such as electronics, optoelectronics, magnetronics, and valleytronics. The design of 2D systems is an area of intensive research because of the rapid development of ab initiostructure-searching methods. In this paper, we highlight recent research progress on accelerating the design of 2D systems using the CALYPSO methodology. Challenges and perspectives for future developments in 2D structure prediction methods are also presented.

Graphical abstract

Keywords

two-dimensional (2D) systems / CALYPSO / structure prediction

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