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arXiv · 2004.04891

Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba)

Nao. H. Shimada·Emi Minamitani·Satoshi Watanabe
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Abstract

We investigated the possibility of superconductivity in monolayer hexagonal boron nitride (h-BN) doped using each group-1 (Li, Na, K) and group-2 (Be, Mg, Ca, Sr, Ba) atom via ab-initio calculations. Consequently, we reveal that Sr- and Ba-doped monolayer h-BN and Ca-doped monolayer h-BN with 3.5% tensile strain are energetically stable and become superconductors with Tc values of 5.83 K, 1.53 K, and 12.8 K, respectively, which are considerably higher than those of Ca-, Sr-, and Ba-doped graphene. In addition, the momentum-resolved electron-phonon coupling (EPC) constant shows that the scattering among intrinsic {\pi} electrons around the {\Gamma} point dominates Tc. The scattering process is mediated by the low-energy vibration of the adsorbate. Moreover, compared with graphene, the stronger adsorbate-substrate interaction and lower symmetry in h-BN are critical for enhancing EPC in doped h-BN.

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Nao. H. Shimada, Emi Minamitani, Satoshi Watanabe. 2020-04-10. Theoretical prediction of superconductivity in monolayer h-BN doped with alkaline-earth metals (Ca, Sr, Ba). https://doi.org/10.1088/1361-648x/aba674

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