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Chin. Phys. B, 2019, Vol. 28(10): 107306    DOI: 10.1088/1674-1056/ab41ea
Special Issue: TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery
TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery Prev   Next  

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

Cheng Tang(唐程), Gurpreet Kour, Aijun Du(杜爱军)
School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia
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.
Keywords:  CALYPSO methodology      two-dimensional materials      structural prediction  
Received:  09 August 2019      Revised:  04 September 2019      Published:  05 October 2019
PACS:  73.20.At (Surface states, band structure, electron density of states)  
  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)  
Corresponding Authors:  Aijun Du     E-mail:  aijun.du@qut.edu.au

Cite this article: 

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

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