Superconductivity in monolayer Ba2N electride: First-principles study

Xiao-Le Qiu; Jian-Feng Zhang; Huan-Cheng Yang; Zhong-Yi Lu; Kai Liu

doi:10.1103/PhysRevB.105.165101

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Superconductivity in monolayer Ba2N electride: First-principles study

Xiao-Le Qiu, Jian-Feng Zhang, Huan-Cheng Yang, Zhong-Yi Lu, Kai Liu

DOI 10.1103/PhysRevB.105.165101 · Physical Review B

T1

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Abstract

The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and superconducting properties of the two-dimensional electride Ba2N in the monolayer limit. Our results show that monolayer Ba2N has a low work function of 3.0 eV and a predicted superconducting transition temperature (Tc) of 3.4 K. The superconductivity can be further improved with the tensile strain, which results from the increase of density of states at the Fermi level as well as the enhanced coupling between inner-layer electrons and phonons. Remarkably, at the 4% tensile strain, the acoustic branches have noticeable softening at the K point of the Brillouin zone and the superconducting Tc can reach 10.8 K. The effect of lattice strain on the electron transfer from the superficial region to the inner-layer region of monolayer Ba2N may also apply to other electride materials and influence their physical properties.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
Ba2N Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.4	Pressure not reported	unknown
Ba2N Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	10.8	Pressure not reported	unknown
NbSe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3	Pressure not reported	unknown
NbSe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7	Pressure not reported	unknown
TaS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.4	Pressure not reported	unknown
TaS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.8	Pressure not reported	unknown
Mo2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.6	Pressure not reported	unknown
Mo2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.5	Pressure not reported	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20	Pressure not reported	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	53	Pressure not reported	unknown
Mo2N Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	16	Pressure not reported	unknown
Ca2N Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.7	Pressure not reported	unknown
Y2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.9	Pressure not reported	unknown
MgONa Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.4	Pressure not reported	unknown