Conventional high-temperature superconductivity in σ-band driven metallized two-dimensional metal borocarbides
Yiming Zhang, Jingyan Chen, Jian Hao, Meiling Xu, Yinwei Li
DOI 10.1103/PhysRevB.110.064513 · Physical Review B
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Abstract
The superconductivity driven by the strong coupling of σ-bonding electrons with interlayer covalent bond-stretching modes presents a promising pathway for achieving high-Tc superconductivity under atmospheric conditions. Herein, we conduct high-throughput first-principles calculations to comprehensively investigate potential superconductivity in two-dimensional (2D) metal borocarbides (MB2C2, M = metal). Our analysis of 41 MB2C2 films reveals that 23 demonstrate dynamical stability and 17 of them are potential superconductors. Moreover, we identify six promising candidates within this subset with critical temperatures Tc≥ 75 K, i.e., LiB2C2 (75 K), NaB2C2 (81 K), KB2C2 (102 K), CaB2C2 (88 K), SrB2C2 (91 K), and LaB2C2 (94 K). Based on comprehensive analysis of the electronic and vibrational properties, we propose two key descriptors for filtering and diagnosing high-TcMB2C2 films: one involving σ electrons of covalent B-C bonds driven metallic and the other focusing on large deformation potentials for σ bands near the Fermi level originating from frozen-in in-plane B-C bond-stretching modes at the zone center. Utilizing two descriptors, we expediently identify the KLaB4C4 film as a potential high-Tc candidate (70 K) among 15 bimetal borocarbides. These findings provide valuable insights into the electronic and vibrational properties that contribute to enhanced superconducting behavior, aiding in the design and discovery of new 2D materials with the potential to break the Tc record for conventional superconductivity.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LiB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 75 | Pressure not reported | unknown |
| NaB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 81 | Pressure not reported | unknown |
| KB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 102 | Pressure not reported | unknown |
| CaB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 88 | Pressure not reported | unknown |
| SrB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 91 | Pressure not reported | unknown |
| LaB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 94 | Pressure not reported | unknown |
| KLaB4C4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 70 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 43 | 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 |
| MgBC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 51 | Pressure not reported | unknown |
| MgB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 59 | 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 |
| Mg2B4C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 48 | Pressure not reported | unknown |
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