Prediction of topotactic transition from black to blue phosphorus induced by surface Br adsorption
arxiv(2024)
摘要
Based on first-principles calculations, we propose a potential access to the
yet unrealized freestanding blue phosphorus (blueP) through transformation of
black phosphorus (blackP) induced by surface bromine (Br) adsorption. Formation
of the Br-P bonds disrupts the original sp3 configurations in blackP, generates
unpaired pz electrons and induces a structural transformation that results in
blueP formation by re-pairing the pz orbitals. Ab initio molecular dynamics
simulations confirm that randomly adsorbed Br adatoms on bilayer blackP
spontaneously diffuse into specific patterns to render the emergence of the
blueP phase. The expected obtainment Br-passivated blueP nanoribbons exhibit
tunable band gaps in a wide range and high carrier mobilities of the order of
1000 cm2V-1s-1. This study provides an opportunity to fabricate blueP through
the conversion from blackP by tuning its surface chemistry.
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