• 文献标题:   Study of BC14N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms
  • 文献类型:   Article
  • 作  者:   ABDULLAH NR, RASHID HO, GUDMUNDSSON V
  • 作者关键词:   bilayer graphene, dft, electronic structure, thermoelectric, optical propertie
  • 出版物名称:   SUPERLATTICES MICROSTRUCTURES
  • ISSN:   0749-6036 EI 1096-3677
  • 通讯作者地址:  
  • 被引频次:   10
  • DOI:   10.1016/j.spmi.2021.106981 EA JUL 2021
  • 出版年:   2021

▎ 摘  要

We study the effects of an attractive interaction between the boron (B) and the nitrogen (N) atoms doped in a bilayer graphene (BLG), BC14N, on the electronic, the thermal and the optical properties for two different types of a doping process: First, both the B and the N atoms are doped in the same layer while the other layer is undoped. Second, the B and N atoms are doped in both layers. An attractive interaction between the B and N atoms does not influence the interlayer interaction in the first case, while it does in the second case. We find that the strong B-N attractive interaction in one layer induces metallic behavior due to the crossing of the valence band and the Fermi energy, while the strong attractive interaction between both layers induces a semiconductor property arising from the emergence a bandgap. We therefore confirm that the metallic-like BLG is not a good material for thermal devices because it has a low figure of merit, while we notice that the semiconductor-like BLG has a high Seebeck coefficient and figure of merit as well as a low thermal conductivity. The strong attractive interaction of the B-N atoms between the layers gives rise to a prominent peak to appear in dielectric function, the excitation and the absorption spectra in the low energy, visible range, while a very weak peak is seen in the case of a strong attractive interaction between the B and N doped in one layer. Last, the ferromagnetic and anti-ferromagnetic phases of the BN-codoped structures are also discussed. Controlling the B and N atomic configurations in the BLG may help to improve the material for use in both thermoelectric and optoelectronic devices.