Strain effect on the electronic and optical properties of ATaO2N (A = Ca, Sr, and Ba): insights from the first-principles

• Published in: Applied physics. A, Materials science & processing Materials science & processing, 2019-11, Vol.125 (11), p.1-10, Article 789
• Main Authors: Zhao, Ze-Cheng, Yang, Chuan-Lu, Meng, Qing-Tian, Wang, Mei-Shan, Ma, Xiao-Guang
• Format: Article
• Language: English
• Subjects: Absorption; Applied physics; Barium; Calcium; Characterization and Evaluation of Materials; Condensed Matter Physics; Energy gap; First principles; Machines; Manufacturing; Materials science; Nanotechnology; Optical and Electronic Materials; Optical properties; Physics; Physics and Astronomy; Processes; Refractivity; Strontium; Surfaces and Interfaces; Thin Films
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-019-3078-7

The effect of strain on the electronic and optical properties of ATaO 2 N (A = Ca, Sr and Ba) is investigated using the first-principles hybridization functional calculations. The electronic and optical properties under the strains of − 8 to  + 8% in (100) and (010) directions are investigated. The results demonstrate that the band energy gap, band edges, absorption, reflectivity, and refractive index are obviously affected by the strains. Moreover, the effects of strains in (100) direction on all the considered properties of ATaO 2 N are more obvious than those in (010) direction. The enhanced absorption in the visible light region is also found, which implies that ATaO 2 N can well respond to the visible light. The present findings could provide a helpful reference to design photoelectronic materials with ATaO 2 N by strain engineering.