Topological and superconducting properties of two-dimensional C6−2x(BN)x biphenylene network: First-principles investigation
Guang F. Yang, Hong X. Song, Dan Wang, Hao Wang, Hua Y. Geng
DOI 10.1103/PhysRevB.109.125424 · Physical Review B
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Abstract
First-principles calculations have been used to investigate the electronic and topological properties of the two-dimensional C6−2x(BN)x biphenylene network, a graphenelike structure composed of not only hexagonal ring but also octagonal and square rings. Nontrivial topological properties have been found in two of them, with a stoichiometry of C4BN and C2(BN)2. The former C4BN is predicted to be a type-II Dirac semimetal with a superconducting critical temperature Tc=0.38 K, which is similar to the pure carbon biphenylene network (C-BPN). The latter shows an isolated edge state exists between the conduction and valence bands. By regulation of strains and virtual-crystal approximation calculations, we found the annihilation of two pairs of Dirac points (DPs) in the nonhigh-symmetric region causes the two corresponding edge states to stick together to generate this isolated edge state. In addition, we found that one pair of DPs arises from the shift of DPs in the C-BPN, while another pair of DPs emerges around the time-reversal invariant momenta point X due to the doping of boron and nitrogen. We constructed a tight-binding model to reveal the mechanism of forming the isolated edge state from the C-BPN to C2(BN)2. This study not only demonstrates the existence and mechanism of forming the isolated edge state in semimetals, but also provides an example in which the DPs can move away from the high-symmetry region.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| C4BN Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.38 | Pressure not reported | unknown |
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