Thickness-dependent superconductivity and quantum spin Hall effects in Tin+1On (n = 2, 3) MOenes
Luo Yan, Yiqi Huo, Jiaojiao Zhu, Anqi Huang, Ruiqi Ku, Bao-Tian Wang, Tao Li, Liujiang Zhou
DOI 10.1103/PhysRevB.110.045421 · Physical Review B
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Abstract
MXene-like MOenes have shown intriguing properties, such as superconductivity in Ti2O monolayers, direct band gaps, exotic quantum phase transitions, and strong light harvesting in Ti2OX2 (X = F, Cl) monolayers. However, stoichiometry engineering as a commonly tunable factor should be extended to study the thickness-dependent properties of MOenes. In this study, Tin+1On (n = 2, 3) MOenes and their functionalized counterparts are systematically investigated using ab initio calculations. Similar to the 2H−Ti2O monolayer with a superconducting transition temperature Tc of 4.7 K, 2H−Ti3O2 and Ti4O3 monolayers are superconductors with a Tc of 4.4 and 3.7 K, respectively. More interestingly, 2H−Ti3O2F2 and Ti4O3F2 monolayers exhibit quantum spin Hall effects at room temperature with nontrivial gaps of 0.22 and 0.20 eV, respectively. The d−d band inversion mechanism is crucial for their topological nature. Therefore, the thickness-dependent features in Tin+1On MOenes will draw more attention to this emerging family of MOenes.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ti2O Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 4.7 | Pressure not reported | unknown |
| Ti3O2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 4.4 | Pressure not reported | unknown |
| Ti4O3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 3.7 | Pressure not reported | unknown |
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