Previously, Ren et al. [Chem. Phys. 518, 69–73, 2019] reported the failure of Boron-Nitrogen (B-N) co-doping as inter B-N bond in T-carbon. In present work, a B-N atom pair is introduced in T-carbon as p-n co-dopant to substitute two carbon atoms in the same carbon tetrahedron and form an intra B-N bond. The stability of this doping system is verified from energy, lattice dynamic, and thermodynamic aspects. According to our B3PW calculations, B-N impurities in this situation can reduce the band gap of T-carbon from 2.95 eV to 2.55 eV, making this material to be a promising photocatalyst. Through the study of its transport properties, we can also conclude that B-N co-doping cannot improve the thermoelectric performance of T-carbon.

以前，Ren等。[化学。物理 518，69–73，2019]报告了硼氮共掺杂作为T-碳中的BN间键合的失败。在目前的工作中，将BN原子对作为pn共掺杂剂引入T-碳中，以取代同一碳四面体中的两个碳原子并形成一个内部BN键。从能量，晶格动力学和热力学方面验证了该掺杂系统的稳定性。根据我们的B3PW计算，在这种情况下BN杂质可以将T-碳的带隙从2.95 eV减小到2.55 eV，使这种材料成为有前途的光催化剂。通过对其传输性质的研究，我们还可以得出结论，BN共掺杂不能改善T-碳的热电性能。