Abstract This work seeks to investigate total-energy electronic structure calculation based on density functional theory in the framework of both local density approximations (LDA) and generalized gradient approximation using Perdew, Burke and Ernzerhof (GGA-PBE) form of exchange-correlation with Grimme van der Waals (vdW) correction. Structural and electronic properties as well as density of states of the new class of poly(9-vinylcarbazole)/C60 (PVK/C60) nanoheterostructures were explored. Three different structural PVK/C60 models were examined and were found to exhibit direct semiconducting behavior base on the two exchange-correlation functionals used, (GGA-PBE & LDA-PZ). The band-gaps calculated with the GGA pseudopotential are 1.276, 1.117 and 0.893 eV, whereas that of the LDA pseudopotentials are, 1.198, 1.010 and 0.749 eV respectively on the three different structural PVK/C60 models. We noted that these bandgaps of the nanoheterostructures can be deliberately tuned leading to promising potential applications in optoelectronics, biomechanics, nanoelectronics, nanoelectro mechanical systems (NEMS), spintronics, opto-electronics and photonic devices manufacturing industry. The calculated structural lattice parameters are in excellent agreement with available experimental data.

中文翻译：

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PVK/C60 纳米异质结构界面的结构和电子特性 - DFT 方法

摘要 这项工作旨在研究基于密度泛函理论的总能量电子结构计算，在局部密度近似 (LDA) 和使用 Perdew、Burke 和 Ernzerhof (GGA-PBE) 形式的与 Grimme 交换相关的广义梯度近似的框架内。范德华 (vdW) 校正。研究了新型聚（9-乙烯基咔唑）/C60（PVK/C60）纳米异质结构的结构和电子特性以及状态密度。检查了三种不同的结构 PVK/C60 模型，发现基于所使用的两个交换相关函数（GGA-PBE 和 LDA-PZ）表现出直接的半导体行为。使用 GGA 赝势计算的带隙为 1.276、1.117 和 0.893 eV，而 LDA 赝势计算的带隙为 1.198、1.010 和 0。三种不同结构的 PVK/C60 模型分别为 749 eV。我们注意到，纳米异质结构的这些带隙可以被有意地调整，从而在光电子学、生物力学、纳米电子学、纳米机电系统 (NEMS)、自旋电子学、光电子学和光子器件制造业中产生有前景的潜在应用。计算出的结构晶格参数与可用的实验数据非常吻合。