Stabilities of Isomers of Phosphorus on Transition Metal Substrates

Yin, Yuling; Gladkikh, Vladislav; Li, Pai; Zhang, Leining; Yuan, Qinghong; Ding, Feng

doi:10.1021/acs.chemmater.1c03489

Cited by 9 publications

(13 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…According to these results, armchair chains can be synthesized at low P coverage; pentamers can be synthesized at medium P coveragewhich have been observed experimentallyand blue phosphorene is produced at high P coverage. Although the BLP, modified BLP, surface phosphide, and Ag-P hybrid have been explored in a previous study, here, we identified two additional structures with much better stability in comparison with four abovementioned structures.…”

Section: Resultsmentioning

confidence: 75%

“…To check whether phosphorus pentamers are stable on other metal surfaces, we calculated the stabilities of a single P atom, an armchair chain, a pentamer, and blue phosphorene and compared them with the most stable metal-P structures reported recently 33 on Au(111), Cu(111), Co(0001), Ni(111), and Pt(111) substrates. The formation energies of pentamers at different coverages on the five substrates are shown in Figure S3.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Phosphorus Chains and Pentamers: The Precursors of Blue Phosphorene on the Ag(111) Substrate

et al. 2022

Self Cite

View full text Add to dashboard Cite

Phosphorus (P) has many isomers of very similar stabilities that makes the controllable synthesis of each isomer difficult. Although numerous experiments have been devoted to the synthesis of blue phosphorene (BLP), there is still limited success. Here, we present a systematic theoretical study of the phosphorus isomers on the Ag(111) surface. We found that onedimensional armchair chains have high stability at a low P concentration, and five-membered rings of phosphorus or phosphorus pentamers are the most stable structures at medium P concentration. We also identified a few patterns of phosphorus pentamers on the Ag(111) surface, one of which agrees well with experimental observation. Finding that BLP is highly stable at high P coverage, we predict the transformation from phosphorus chains through pentamers to BLP on the Ag(111) surface. Our theoretical study provides a guideline for the experimental synthesis of BLP on the Ag(111) surface.

show abstract

Section: Resultsmentioning

confidence: 75%

Section: ■ Results and Discussionmentioning

confidence: 99%

Phosphorus Chains and Pentamers: The Precursors of Blue Phosphorene on the Ag(111) Substrate

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…Furthermore, a modified BlueP structure on a (4 × 4) Ag(111) supercell was constructed with lower atomic density, where the left and right half unit cells are in mirror symmetry (Figure 3f). 34 In comparison to the perfect BlueP, the stability is reduced in the modified BlueP with different bond angles. As summarized in Table 2, the most favorable bonding angle in the buckling configurations is 95°(close to that of BP 44 ) corresponding to the perfect BlueP structure.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…In general, tetrahedral P 4 molecule is the most stable P allotrope in the gas phase and can be generated by the thermal evaporation of different bulk precursors, including black and red P. ,, However, the stability of the P molecules could change significantly when they are attached on surfaces, , and transformation into various configurations could occur during the nucleation, aggregation, and growth processes. ,, Thus, it is important to understand the stability and evolution of different P allotropes upon adsorption, including 0D clusters, 1D chains and nanoribbons, and 2D single-layered films. Various metal substrates have been used as substrates for the growth of P, including Au, Ag, Cu, and Pt.…”

Section: Results and Discussionmentioning

confidence: 99%

“…It confirms that the bond angle is one of the critical parameters in determining the stability of the allotropes in addition to the coordination number, as which has been observed in the 0D allotrope. Furthermore, a modified BlueP structure on a (4 × 4) Ag(111) supercell was constructed with lower atomic density, where the left and right half unit cells are in mirror symmetry (Figure f) . In comparison to the perfect BlueP, the stability is reduced in the modified BlueP with different bond angles.…”

Section: Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Evolution of Low-Dimensional Phosphorus Allotropes on Ag(111)

et al. 2022

View full text Add to dashboard Cite

Elemental two-dimensional (2D) materials exhibiting intriguing properties have great potential applications in next-generation electronics. However, controlling single-phase synthesis might be challenging due to the existence of various allotropes with comparable stability. Here, low-dimensional phosphorus (P) is used as a prototype for the understanding of the competition among a series of 0D−2D allotropes upon adsorption. With a combination of theoretical calculations and scanning tunneling microscopy, we find that the formation of P allotropes significantly depends on the bond angle, coordination number, and atomic density. As a result, P atoms tend to form black phosphorene (BP)-like chains and pentamer molecules at low atomic density and 2D buckling blue phosphorene at high density. In particular, a trigonal nanoribbon-like phase is observed with the confinement of the BP-like chains. The comprehensive understanding of the evolution of the elemental allotropes in low dimension could provide fundamental guidance for the construction of polymorphic quantum materials with novel functionalities.

show abstract

Synthesis of 2D Phosphorene: Current Status and Challenges

Ding,

Shao,

Yin

et al. 2024

Adv Funct Materials

Self Cite

View full text Add to dashboard Cite

Phosphorene, a 2D(two‐dimensional) material, holds immense promise in various applications due to its unique properties. Here, a comprehensive overview of their recent synthesis progresses, with a specific focus on three phosphorene varieties: black phosphorene, blue phosphorene, and violet phosphorene is provided. Black phosphorene, given its versatile properties, is extensively studied, but the challenges persist in achieving scalable production with high quality and controllable thicknesses. The synthesis of blue phosphorene involves epitaxial methods but results in relatively small structures, limiting its practical applications. Notably, the successful synthesis of violet phosphorene remains limited, achieved only through mechanical and liquid‐phase exfoliation (LPE) methods. Despite significant progression in phosphorene synthesis, a critical need is emphasized for a cost‐effective and easily controllable method capable of efficiently managing the thickness of phosphorene. The challenges, such as scalability issues and the presence of impurities, highlight the complexity of phosphorene preparation methods. The review emphasizes the importance of continued scientific engagement to overcome these obstacles and advance the research topic. In essence, while phosphorene shows great potential, unlocking its full range of applications requires further research and innovation in synthesis methodologies.

show abstract

Stabilities of Isomers of Phosphorus on Transition Metal Substrates

Cited by 9 publications

References 40 publications

Phosphorus Chains and Pentamers: The Precursors of Blue Phosphorene on the Ag(111) Substrate

Phosphorus Chains and Pentamers: The Precursors of Blue Phosphorene on the Ag(111) Substrate

Evolution of Low-Dimensional Phosphorus Allotropes on Ag(111)

Synthesis of 2D Phosphorene: Current Status and Challenges

Contact Info

Product

Resources

About