Controlling electronic and optical properties of layered SiC and GeC sheets by strain engineering. (15th October 2016)

• Record Type: Journal Article
• Authors: Xu, Zhuo; Li, Yangping; Liu, Zhengtang
• Is Part Of: Materials & design. Volume 108(2016)
• Page Start: 333
• Page End: 342
• Publication Date: 2016-10-15
• Subjects: Layered SiC and GeC -- In-plane and out-of-plane strain -- Electronic and optical properties -- First-principles; Materials -- Periodicals; Engineering design -- Periodicals; Matériaux -- Périodiques; Conception technique -- Périodiques; Electronic journals; 620.11
• DOI: 10.1016/j.matdes.2016.06.115
• Languages: English
• ISSNs: 0264-1275

Abstract

Abstract: The structural, electronic, and optical properties of optimized layered SiC and GeC in a two-dimensional honeycomb structure are analyzed based on the density functional theory. The stability is testified by analysis of phonon dispersion curves. The variations of electronic and optical properties of layered SiC and GeC under in-plane and out-of-plane strain effect are also investigated. The results show that tunable band structures and optical properties of layered SiC and GeC, such as indirect–direct band gap transition, shrink and enlargement of band gaps, red and blue shift of absorption peaks, can be achieved by applying strain. These results provide new routes for tailoring the electronic and optical properties of these ultrathin nanofilms, which demonstrate new potential applications of these materials in optoelectronics and energy engineering. Graphical abstract: Highlights: The band gaps of layered SiC and GeC decrease as the thickness increases. The layered SiC and GeC that have small band gaps have low symmetry. The positive phonon frequencies of layered SiC and GeC indicate the stability of their structures. Tunable band gaps and optical properties are achieved for layered SiC and GeC through strain engineering.