First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization

Author:

Zhang Heng12ORCID,Wang Junjie1ORCID,Guégan Frédéric2ORCID,Frapper Gilles2ORCID

Affiliation:

1. State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China

2. Applied Quantum Chemistry group, E4, IC2MP, UMR 7285 Poitiers University-CNRS, 4 rue Michel Brunet TSA 51106, 86073 Poitiers Cedex 9, France

Abstract

Various 2D HCN structures within six topological families were unveiled using USPEX combined with VASP calculations, and direct band transitions (2.8–5.1 eV) and the high in-plane Young's modulus (330.3–445.8 N m−1) were investigated.

Funder

Fundamental Research Funds for the Central Universities

Agence Nationale de la Recherche

Federación Española de Enfermedades Raras

Centre National de la Recherche Scientifique

Conseil Régional Aquitaine

Ministère de l'Europe et des Affaires Étrangères

China Scholarship Council

Université de Poitiers

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science

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