EXTENDED ABSTRACT: Traditional two-dimensional (2D) materials are generally derived from three-dimensional (3D) layered structures, where covalently bonded atomic layers are held together by weak van der Waals forces. However, recent experiments have revealed the existence of free-standing, monolayerthick materials without corresponding layered bulk counterparts, such as zinc oxide and copper oxide membranes. Building on these discoveries, this talk will focus on the use of a topology-based algorithm to search for 2D materials derived from non-layered bulk compounds. From a starting pool of 85,095 experimentally known 3D compounds in the Materials Project, we identified 2,081 novel 2D structures. Using high-throughput first-principles simulations, we systematically calculated the structural, electronic, and energetic properties of these materials and compared them to 2D materials extracted from layered bulk structures. This new dataset offers a rich resource for further material screening, data mining, analysis, and potential applications in artificial intelligence.
Keywords: high-throughput screening; non-layered material; 2D materials;
material database 

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Yuan Ping Feng, Scientific data, 6(1), (2019) 86