Enhanced Tc in transition-metal-embedded B2C2 and B2P2 monolayers: A route to tunable two-dimensional superconductors via atomic and stacking design

Zheng-Wei Liu; Shan-Shan Wu; Chuan-Lu Yang; Xiaohu Li; Yuliang Liu; Wenkai Zhao; Feng Gao

doi:10.1103/nx9x-nqyj

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Enhanced Tc in transition-metal-embedded B2C2 and B2P2 monolayers: A route to tunable two-dimensional superconductors via atomic and stacking design

Zheng-Wei Liu, Shan-Shan Wu, Chuan-Lu Yang, Xiaohu Li, Yuliang Liu, Wenkai Zhao, Feng Gao

DOI 10.1103/nx9x-nqyj · Physical Review B

T1

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Abstract

The superconducting behavior of transition-metal-embedded hexagonal boron-carbon (B2C2) and boron-phosphorus (B2P2) monolayers is systematically explored in both face-to-back (FB) and face-to-face (FF) stacking configurations. Embedding 3d and 4d transition metals into B2C2 and B2P2 frameworks induces robust metallicity, enabling superconductivity in these two-dimensional systems. Structural, dynamic, and energy stability are confirmed via formation energy analysis, phonon dispersion calculations, and ab initio molecular dynamics simulations, revealing several dynamically stable and nonmagnetic metallic phases: six MBC (M=Sc, V, Y, Zr, Nb, Mo), seven FF−MB2C2, five FB−MB2P2, and eight FF−MB2P2 structures. By combining electron–phonon coupling analysis with the McMillan-Allen-Dynes formula and anisotropic Migdal–Eliashberg equations, we predict superconducting transition temperatures (Tc) of up to 71.0 K for FF−CuB2C2—featuring a distinct two-gap signature—and 31.5 K for MoBC with a single-gap profile, attributed to σ-bonding states and van Hove singularities, respectively. In comparison, B2P2-based systems show lower Tc values up to 27.1 K (e.g., FF−ZrB2P2), attributed to weaker bonding interactions. A comprehensive comparison of atomic composition (C vs P) and stacking geometry highlights the critical role of covalency and electronic topology in governing superconducting properties, offering valuable guidance for the design of high−Tc two-dimensional superconductors.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
ScBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0	Pressure not reported	unknown
VBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.6	Pressure not reported	unknown
YBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.3	Pressure not reported	unknown
ZrBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0	Pressure not reported	unknown
NbBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	9	Pressure not reported	unknown
MoBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	31.5	Pressure not reported	unknown
CuB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	71	Pressure not reported	unknown
ScB2P2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	17.1	Pressure not reported	unknown
VB2P2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	24.8	Pressure not reported	unknown
ZrB2P2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	27.1	Pressure not reported	unknown
CrB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	25.5	Pressure not reported	unknown
SrB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	64	Pressure not reported	unknown