Abstract
We have carried out diffusion Monte Carlo calculations for an A1B-1-stacked bilayer blue phosphorene to find that it undergoes a semiconductor-metal transition as the interlayer distance decreases. While the most stable bilayer structure is a semiconducting one with two monolayers coupled through a weak van der Waals interaction, the metallic bilayer at a shorter interlayer distance is found to be only metastable. This is in contrast to a recent theoretical prediction based on a random phase approximation that the metallic phase would be the most stable bilayer configuration of blue phosphorene. Our analysis of charge density distributions reveals that the metastable metallic phase is induced by interlayer chemical bonding and intralayer charge redistributions. This study enriches our understanding of interlayer binding of a blue phosphorene and contributes to the establishment of correct energetic order between its different phases, which will be essential in devising an experimental pathway for a metallic phosphorene.
Original language | English |
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Pages (from-to) | 10981-10986 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry Letters |
Volume | 12 |
Issue number | 45 |
DOIs | |
State | Published - Nov 18 2021 |
Externally published | Yes |
Funding
This work was supported by the Basic Science Research Program (NRF-2018R1D1A1B07042443) through the National Research Foundation of Korea funded by the Ministry of Education. We also acknowledge the support from the Supercomputing Center/Korea Institute of Science and Technology Information with supercomputing resources (KSC-2020-CRE-0126) that were used for DFT-PBE calculations. H.S and A.B. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program and was used to generate all DMC results. This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under contract DE-AC02-06CH11357.
Funders | Funder number |
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U.S. Department of Energy | |
Office of Science | DE-AC02-06CH11357 |
Basic Energy Sciences | |
Division of Materials Sciences and Engineering | |
Ministry of Education | |
National Research Foundation of Korea |