American Chemical Society
jz9b00762_si_001.pdf (1.05 MB)

Predicting Novel 2D MB2 (M = Ti, Hf, V, Nb, Ta) Monolayers with Ultrafast Dirac Transport Channel and Electron-Orbital Controlled Negative Poisson’s Ratio

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journal contribution
posted on 2019-05-03, 00:00 authored by Chunmei Zhang, Tianwei He, Sri Kasi Matta, Ting Liao, Liangzhi Kou, Zhongfang Chen, Aijun Du
Three-dimensional diborides MB2, featured in stacking the M layer above the middle of the honeycomb boron layer, have been extensively studied. However, little information on the two-dimensional counterparts of MB2 is available. Here, by means of evolutionary algorithm and first-principles calculations, we extensively studied the monolayer MB2 crystal with M elements ranging from group IIA to IVA covering 34 candidates. Our computations screened out eight stable monolayers MB2 (M = Be, Mg, Fe, Ti, Hf, V, Nb, Ta), and they exhibit Dirac-like band structures. Dramatically, among them, groups IVB–VB transition-metal diboride MB2 (M = Ti, Hf, V, Nb, Ta) are predicted to be a new class of auxetic materials. They harbor in-plane negative Poisson’s ratio (NPR) arising mainly from the orbital hybridization between M d and Boron p orbitals, which is distinct from previously reported auxetic materials. The unusual NPR and the Dirac transport channel of these materials are applicable to nanoelectronics and nanomechanics.