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arXiv · 1905.05951

Interlayer decoupling in twisted bilayers of $\beta$-phosphorus and arsenic: a computational study

Shantanu Agnihotri·Maneesh Kumar·Yogesh Singh Chauhan·Amit Agarwal·Somnath Bhowmick
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Abstract

We investigate magnetism and band structure engineering in Moir\'e superlattice of blue phosphorus ($\beta$-P) and grey arsenene ($\beta$-As) bilayers, using \textit{ab initio} calculations. The electronic states near the valence and conduction band edges have significant $p_z$ character in both the bilayers. Thus, twisting the layers significantly reduce the interlayer orbital overlap, leading to a decrease in the binding energy (up to $\sim33\%$) and an increase in interlayer distance (up to $\sim10\%$), compared to the most stable AA-stacking. This interlayer decoupling also results in a notable increase (up to $\sim$25-50\%) of the bandgap of twisted bilayers, with the valance band edge becoming relatively flat with van-Hove singularities in the density of states. Thus, hole doping induces a Stoner instability, leading to ferromagnetic ground state, which is more robust in Moir\'e superlattices, than that of AA-stacked $\beta$-P and $\beta$-As.

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Shantanu Agnihotri, Maneesh Kumar, Yogesh Singh Chauhan, Amit Agarwal, Somnath Bhowmick. 2019-05-15. Interlayer decoupling in twisted bilayers of $\beta$-phosphorus and arsenic: a computational study. https://doi.org/10.1016/j.flatc.2019.100112

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