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Half-Auxeticity and Anisotropic Transport in Pd Decorated Two-Dimensional Boron Sheets

Ma, F.; Jiao, Y.; Wu, W.; Liu, Y.; Yang, S. A.; Heine, T.

Upon strain, most materials shrink normal to the direction of applied strain. Similarly, if a material is compressed, it will expand in the direction orthogonal to the pressure. Few materials, those of negative Poisson ratio, show the opposite behavior. Here, we show an unprecedented feature, a material that expands normal to the direction of stress, regardless if it is strained or compressed. Such behavior, namely, half-auxeticity, is demonstrated for a borophene sheet stabilized by decorating Pd atoms. We explore Pd-decorated borophene, identify three stable phases of which one has this peculiar property of half auxeticity. After carefully analyzing stability and mechanical and electronic properties we explore the origin of this very uncommon behavior and identify it as a structural feature that may also be employed to design further 2D nanomaterials.

Keywords: two-dimensional materials; auxetic materials; borophene; buckling structure; first-principle calculation

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  • Secondary publication expected from 03.03.2022

Permalink: https://www.hzdr.de/publications/Publ-32607
Publ.-Id: 32607