Jason Yu^1*, Jihai Liao¹, Yujun Zhao¹, Xiaobao Yang¹, Yinchang Zhao²

1 Department of Physics, South China University of Technology, 510640 Guangzhou, People’s Republic of China

2 Department of Physics, Yantai University, 264005 Yantai, People's Republic of China

* Corresponding authors emails: morty.yu@yahoo.com

DOI10.24435/materialscloud:2020.0028/v1 [version v1]

Publication date: Mar 18, 2020

How to cite this record

Jason Yu, Jihai Liao, Yujun Zhao, Xiaobao Yang, Yinchang Zhao, Motif based high-throughput structure prediction of superconducting monolayer titanium boride, Materials Cloud Archive 2020.0028/v1 (2020), doi: 10.24435/materialscloud:2020.0028/v1.

Description

Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of TiB_x (4≤x≤11) monolayers are efficiently constructed through our motif based method and theoretically investigated through high-throughput first-principles calculations. The configurations are generated based on motifs of boron triangular/quadrilateral fragments and multicoordinate titanium-centered boron molecular wheels. Besides priviously reported TiB4 which was discovered by global search method, we predict that high symmetry monolayers TiB7 (Cmmm) and TiB9 (P31m) which are octa-coordinate and nona-coordinate titanium boride are thermodynamic stable. The TiB7 monolayer is a BCS superconductor with the transition temperature Tc up to 8K. The motif based approach is proved to be efficient in searching stable structures with a prior knowledge so that the potentially stable transition metal monolayers can be quickly constructed by using basic cluster motifs. As an efficient way of discovering materials, the method is easily extended to predict other type of materials which have common characteristic pattern in the structure.

Materials Cloud sections using this data

Files

File name	Size	Description
tib-tri.tar.gz MD5md5:18f7e879ee9223e172673a15f987bb4f	170.2 MiB	AiiDA exported data, which contain the calculation details of the paper. The file tib-tri.tar.gz include information of all energy evaluation and superconducting properties calculation results and provenance graph of type-II vacancy motif we defined in the paper.
README.txt MD5md5:f9b8e8888182f0f53ddd2b9a85aeaa51	844 Bytes	README file
tib-bi.tar.gz MD5md5:f0ffde5057d460e8247cfd088ced16fe	405.4 MiB	AiiDA exported data, which contain the calculation details of the paper. The file tib-bi.tar.gz include information of all energy evaluation and superconducting properties calculation results and provenance graph of type-I vacancy motif we defined in the paper.
tib-four.tar.gz MD5md5:3d7f634098d9b69dfa6f94f8b9ba296b	270.7 MiB	AiiDA exported data, which contain the calculation details of the paper. The file tib-four.tar.gz include information of all energy evaluation and superconducting properties calculation results and provenance graph of type-III vacancy motif we defined in the paper.

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External references

Keywords

titanium boride superconductor high-throughput two-dimensional material