Three-gap superconductivity with Tc above 80 K in hydrogenated 2D monolayer LiBC

Hao-Dong Liu; Bao-Tian Wang; Zhen-Guo Fu; Hong-Yan Lu; Ping Zhang

doi:10.1103/PhysRevResearch.6.033241

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Three-gap superconductivity with Tc above 80 K in hydrogenated 2D monolayer LiBC

Hao-Dong Liu, Bao-Tian Wang, Zhen-Guo Fu, Hong-Yan Lu, Ping Zhang

DOI 10.1103/PhysRevResearch.6.033241 · Physical Review Research

T1

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Abstract

Although the metallization of semiconductor bulk LiBC has been experimentally achieved, various flaws, including the strong lattice distortion, the uncontrollability of phase transition under pressure, usually appear. In this work, based on the first-principles calculations, we propose a new way of hydrogenation to realize metallization. Using the fully anisotropic Migdal-Eliashberg theory, we investigate the superconducting behaviors in the stable monolayers LiBCH and LiCBH, in which C and B atoms are hydrogenated, respectively. Our findings indicate that the monolayers possess the high Tc of 82.0 and 82.5 K, respectively, along with the interesting three-gap superconducting natures. The Fermi sheets showing the obvious three-region distribution characteristics and the abnormally strong electron-phonon coupling are responsible for the high-Tc three-gap superconductivity. Furthermore, the Tc can be dramatically boosted up to 120.0 K under 3.5% tensile strain. To a great extent, the high Tc is beyond the liquid nitrogen temperature (77 K), which is beneficial for the applications in future experiments. This study not only explores the superconducting properties of the monolayers LiBCH and LiCBH, but also offers practical insights into the search for high-Tc superconductors.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LiBCH Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	82	Pressure not reported	unknown
LiCBH Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	82.5	Pressure not reported	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	40	Pressure unresolved	unknown
MoB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	32	Pressure not reported	unknown
Li0.5BC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	100	Pressure not reported	unknown
Li0.125BC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	65	Pressure not reported	unknown
LiB1.1C0.9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	36	Pressure not reported	unknown
Li3B4C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	50	Pressure not reported	unknown
LiBC3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	16.8	Pressure not reported	unknown
LiB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	90	Pressure not reported	unknown
LiBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	70	Pressure not reported	unknown