Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions

التفاصيل البيبلوغرافية
العنوان: Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions
المؤلفون: Jeonghwan Ahn, Hyeondeok Shin, Anouar Benali, Iuegyun Hong, Gwangyoung Lee, Yongkyung Kwon
المصدر: The journal of physical chemistry letters. 12(45)
سنة النشر: 2021
مصطلحات موضوعية: Materials science, Bilayer, Charge density, Condensed Matter::Mesoscopic Systems and Quantum Hall Effect, Phosphorene, chemistry.chemical_compound, symbols.namesake, Chemical bond, chemistry, Chemical physics, Phase (matter), Monolayer, symbols, Condensed Matter::Strongly Correlated Electrons, General Materials Science, Physical and Theoretical Chemistry, van der Waals force, Random phase approximation
الوصف: 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.
تدمد: 1948-7185
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e2aa72df409fd191f3577b21f8883c1
https://pubmed.ncbi.nlm.nih.gov/34738824
حقوق: CLOSED
رقم الأكسشن: edsair.doi.dedup.....1e2aa72df409fd191f3577b21f8883c1
قاعدة البيانات: OpenAIRE