The Exchange‐Correlation Effects on the Electronic Bands of Hybrid Armchair Single‐Walled Carbon Boron Nitride Nanostructure

Abstract

This study investigates the effect of exchange‐correlation on the electronic properties of hybridized hetero‐structured nanomaterials, called single‐walled carbon boron nitride nanotubes (SWCBNNT). A first principles (ab initio) method implemented in Quantum ESPRESSO codes, to-gether with different parametrizations (local density approximation (LDA) formulated by Perdew Zunga (PZ) and the generalized gradient approximation (GGA) proposed by Perdew–Burke–Ern-zerhof (PBE) and Perdew–Wang 91 (PW91)), were used in this study. It has been observed that the disappearance of interface states in the band gap was due to the discontinuity of the π–π bonds in some segments of SWCNT, which resulted in the asymmetric distribution in the two segments. This work has successfully created a band gap in SWCBNNT, where the PBE exchange‐correlation functional provides a well‐agreed band gap value of 1.8713 eV. Effects of orbitals on electronic properties have also been studied elaborately. It has been identified that the Py orbital gives the largest contri-bution to the electrical properties of our new hybrid SWCBNNT nanostructures. This study may open a new avenue for tailoring bandgap in the hybrid heterostructured nanomaterials towards practical applications with next‐generation optoelectronic devices, especially in LED nanoscience and nanotechnology.