From monolayer to lateral heterostructure of functionalized phosphorus carbide: Evolution of electronic properties

Huang, Tao; Lian, Ji‐Chun; Yang, Ke; Si, Yuan; Wu, Hongyu; Huang, Wei‐Qing; Hu, Wangyu; Huang, Gui‐Fang

doi:10.1016/j.physe.2020.113962

Cited by 6 publications

(3 citation statements)

References 43 publications

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“…Regarded as an effective strategy to modulate the electronic properties of 2D materials, strain engineering may have an influence on HER performance as well. [44,45] To optimize the ∆G H * of two-layered PC materials, different biaxial strain (ε) parallel to the surface are imposed, which can be defined as ε = ∆a/a 0 , where a 0 is the unstrained lattice parameter and ∆a + a 0 is the strained parameter. As illustrated in Fig.…”

Section: Resultsmentioning

confidence: 99%

Strain and interfacial engineering to accelerate hydrogen evolution reaction of two-dimensional phosphorus carbide*

Huang

et al. 2021

Chinese Phys. B

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Hydrogen, regarded as a promising energy carrier to alleviate the current energy crisis, can be generated from hydrogen evolution reaction (HER), whereas its efficiency is impeded by the activity of catalysts. Herein, effective strategies, such as strain and interfacial engineering, are imposed to tune the catalysis performance of novel two-dimensional (2D) phosphorus carbide (PC) layers using first-principle calculations. The findings show that P site in pristine monolayer PC (ML-PC) exhibits higher HER performance than C site. Intriguingly, constructing bilayer PC sheet (BL-PC) can change the coordinate configuration of P atom to form 3-coordination-P atom (3-co-P) and 4-coordination-P atom (4-co-P), and the original activity of 3-co-P site is higher than the 4-co-P site. When an external compressive strain is applied, the activity of the 4-co-P site is enhanced whereas the external strain can barely affect that of 3-co-P site. Interestingly, the graphene substrate enhances the overall activity of the BL-PC because the graphene substrate optimizes the ΔG H* value of 4-co-P site, although it can barely affect the HER activity of 3-co-P site and ML-PC. The desirable properties render 2D PC-based material promising candidates for HER catalysts and shed light on the wide utilization in electrocatalysis.

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Section: Resultsmentioning

confidence: 99%

Strain and interfacial engineering to accelerate hydrogen evolution reaction of two-dimensional phosphorus carbide*

Huang

et al. 2021

Chinese Phys. B

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“…38 Among the numerous monolayer 2D materials, a lateral monolayer heterostructure has been predicted and realized in recent years. [38][39][40][41][42] A lateral heterostructure (LHS) can have different atom conguration at the interface, which induces neoteric properties. In this work, we constructed Group-V enes (As, Sb, Bi) monolayer LHSs of As/Sb and Sb/Bi.…”

Section: Introductionmentioning

confidence: 99%

Strain engineering of lateral heterostructures based on group-V enes (As, Sb, Bi) for infrared optoelectronic applications calculated by first principles

Liu

Cheng

et al. 2022

RSC Adv.

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“…A number of stable phases have been proposed, and their properties and potential applications have been explored, using mainly first-principles approach. It is noted that there has been a recent surge in the interest in this group of materials [21][22][23][24][25][26][27][28][29]. These studies revealed that some of the 2D PxC1-x have exotic properties such as superconductivity [28], quantum Hall effect [30], high carrier mobility [17], etc.…”

Section: Introductionmentioning

confidence: 99%

Phase diagram and superlattice structures of monolayer phosphorus carbide ( PxC1−x )

Zhou

Yang

et al. 2021

Phys. Rev. Materials

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Phase stability and properties of two-dimensional phosphorus carbide, PxC1-x (0 ≤ ≤ 1), are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer PxC1-x is found to be a phase separating system which indicates difficulty in fabricating monolayer PxC1-x or crystalline PxC1-x thin films. Nevertheless, a bottom-up design approach is used to determine the stable structures of PxC1-x of various compositions which turn out to be superlattices consisting of alternating carbon and phosphorus nanoribbons along the armchair direction. Results of first-principles calculations indicate that once these structures are produced, they are mechanically and thermodynamically stable. All the ordered structures are predicted to be semiconductors, with band gap ranging from 0.2 to 1.2 eV. In addition, the monolayer PxC1-x are predicted to have high carrier mobility, and high optical absorption in the ultraviolet region which shows a red-shift as the P:C ratio increases.These properties make 2D PxC1-x promising materials for applications in electronics and optoelectronics.

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From monolayer to lateral heterostructure of functionalized phosphorus carbide: Evolution of electronic properties

Cited by 6 publications

References 43 publications

Strain and interfacial engineering to accelerate hydrogen evolution reaction of two-dimensional phosphorus carbide*

Strain and interfacial engineering to accelerate hydrogen evolution reaction of two-dimensional phosphorus carbide*

Strain engineering of lateral heterostructures based on group-V enes (As, Sb, Bi) for infrared optoelectronic applications calculated by first principles

Phase diagram and superlattice structures of monolayer phosphorus carbide ( PxC1−x )

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