Quantum chemical studies on (ZnO)_n/(NiO)_nheterostructured nanoclusters

Band structure engineering and transport properties of aluminium phosphide nanoribbon – A first-principles study

“…Rezaei-Sameti reported SiC-doped aluminium phosphide nanotubes [10]. Density functional theory (DFT) is an effective method to study the structural and electronic transport properties of nanostructures [11][12][13]. The motivation of the present work is to tailor the band structure and electronic transport properties of AlP nanostructures with improved performance in optoelectronic devices with the incorporation of substitution impurities.…”

Influence of Oxygen, Tellurium, and Zinc Substitution on CdSe Nanoribbon: A First-Principles Investigation

“…Density functional theory (DFT) is a suitable approach to study the nanostructured materials for its structural and electronic properties. [20][21][22] In the present study, DFT method is adopted to study the structural and electronic properties with substitution impurities and defect structures in CdSe nanoribbon.…”

A first-principles study of transport properties of a gallium arsenide nanoribbon-based molecular device

“…The novel aspect of the present work is to design and study the electronic transport property of GaAs nanoribbon, which is similar to zigzag type graphene nanoribbon under different voltage bias condition. Density functional method (DFT) is an efficient method to investigate the electronic properties of low dimensional materials [23,24]. Furthermore, the DFT approach in measuring the transport property is relatively rare as this is usually the realm of molecular dynamics simulation especially in device related issues.…”