Recent progress on the prediction of two-dimensional materials using CALYPSO

doi:10.1088/1674-1056/ab41ea

摘要/Abstract

摘要： In recent years, structure design and predictions based on global optimization approach as implemented in CALYPSO software have gained great success in accelerating the discovery of novel two-dimensional (2D) materials. Here we highlight some most recent research progress on the prediction of novel 2D structures, involving elements, metal-free and metal-containing compounds using CALYPSO package. Particular emphasis will be given to those 2D materials that exhibit unique electronic and magnetic properties with great potentials for applications in novel electronics, optoelectronics, magnetronics, spintronics, and photovoltaics. Finally, we also comment on the challenges and perspectives for future discovery of multi-functional 2D materials.

关键词: CALYPSO methodology, two-dimensional materials, structural prediction

Abstract: In recent years, structure design and predictions based on global optimization approach as implemented in CALYPSO software have gained great success in accelerating the discovery of novel two-dimensional (2D) materials. Here we highlight some most recent research progress on the prediction of novel 2D structures, involving elements, metal-free and metal-containing compounds using CALYPSO package. Particular emphasis will be given to those 2D materials that exhibit unique electronic and magnetic properties with great potentials for applications in novel electronics, optoelectronics, magnetronics, spintronics, and photovoltaics. Finally, we also comment on the challenges and perspectives for future discovery of multi-functional 2D materials.

Key words: CALYPSO methodology, two-dimensional materials, structural prediction

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

71.55.Ak (Metals, semimetals, and alloys) 71.20.-b (Electron density of states and band structure of crystalline solids) 68.90.+g (Other topics in structure, and nonelectronic properties of surfaces and interfaces; thin films and low-dimensional structures)

唐程, Gurpreet Kour, 杜爱军. Recent progress on the prediction of two-dimensional materials using CALYPSO[J]. 中国物理B, 2019, 28(10): 107306-107306.

Cheng Tang(唐程), Gurpreet Kour, Aijun Du(杜爱军). Recent progress on the prediction of two-dimensional materials using CALYPSO[J]. Chin. Phys. B, 2019, 28(10): 107306-107306.

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