Fabris Guilherme S L, Marana Naiara L, Longo Elson, Sambrano Julio R
Modeling and Molecular Simulation Group-CDMF, São Paulo State University, Bauru 17033-360, São Paulo, Brazil.
Chemistry Institute-CDMF, Federal University of São Carlos, P.O. Box 14801-907, São Carlos 13565-905, São Paulo, Brazil.
ACS Omega. 2018 Oct 17;3(10):13413-13421. doi: 10.1021/acsomega.8b01634. eCollection 2018 Oct 31.
A computational study via periodic density functional theory of porous nanotubes derived from single-layer surfaces of porous hexagonal boron nitride nanotubes (PBNNTs) and inorganic graphenylene-like boron nitride nanotubes (IGP-BNNTs) has been carried out with the main focus in its piezoelectric behavior. The simulations showed that the strain provides a meaningful improve in the piezoelectric response on the zigzag porous boron nitride nanotubes. Additionally, its stability, possible formation, elastic, and electronic properties were analyzed, and for comparison purpose, the porous graphene and graphenylene nanotubes were studied. From the elastic properties study, it was found that IGP-BNNTs exhibited a higher rigidity because of the influence of the superficial porous area, as compared to PBNNTs. The present study provides evidence that the strain is a way to maximize the piezoelectric response and make this material a good candidate for electromechanical devices.
通过周期性密度泛函理论对源自多孔六方氮化硼纳米管（PBNNTs）单层表面的多孔纳米管以及无机类石墨烯氮化硼纳米管（IGP-BNNTs）进行了一项计算研究，主要聚焦于其压电行为。模拟结果表明，应变对锯齿形多孔氮化硼纳米管的压电响应有显著改善。此外，分析了其稳定性、可能的形成、弹性和电子性质，并且为了进行比较，还研究了多孔石墨烯和类石墨烯纳米管。从弹性性质研究中发现，与PBNNTs相比，由于表面多孔区域的影响，IGP-BNNTs表现出更高的刚性。本研究提供了证据，表明应变是使压电响应最大化并使这种材料成为机电设备良好候选材料的一种方法。
