Superconductivity in predicted two dimensional XB6 (X = Ga, In). Issue 5 (2nd January 2020)

• Record Type: Journal Article
• Authors: Yan, Luo; Bo, Tao; Liu, Peng-Fei; Zhou, Liujiang; Zhang, Junrong; Tang, Ming-Hua; Xiao, Yong-Guang; Wang, Bao-Tian
• Is Part Of: Journal of materials chemistry. Volume 8:Issue 5(2020)
• Page Start: 1704
• Page End: 1714
• Publication Date: 2020-01-02
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c9tc05783h
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Two dimensional superconductors are demonstrated in our predicted rect-, hex-GaB6, rect- and hex-InB6 systems, with superconducting transition temperatures of 1.67, 14.02, 7.77 and 4.83 K, respectively. Abstract : Recently, two-dimensional (2D) rect-AlB6 [B. Song, Y. Zhou, H.-M. Yang, J.-H. Liao, L.-M. Yang, X.-B. Yang and E. Ganz, J. Am. Chem. Soc., 2019, 141, 3630–3640] has been reported to be an excellent system, exhibiting intrinsic superconductivity. Here, on the basis of the CALYPSO structure prediction method and first-principles calculations, we predict two novel systems of 2D XB6 (rect- and hex-XB6 ) (X = Ga, In), verify their thermal stability and calculate their mechanical properties. Then, we study their bonding nature, electron and phonon properties, and electron–phonon coupling (EPC). The results show that rect-, hex-GaB6, rect- and hex-InB6 are intrinsic phonon-mediated superconductors with a superconducting transition temperature ( T c ) of 1.67, 14.02, 7.77 and 4.83 K, respectively. Furthermore, we study the influence of strain on these intrinsic superconductors. Their T c can be modulated to some extent, especially for hex-InB6, the T c of which can be enhanced to 19.23 K under the compressive strain of 2%. According to our calculations, they may be prepared by growing on suitable substrates, such as Cu(100) and Pt(111). Our findings may broaden the configurations of 2D superconducting materials and will stimulate more efforts in this field.