In this work, we report for the first time crucial role of topological anomalies like Stone-Wales (SW) type bond rotations in tuning optical properties graphene quantum dots (GQDs). By means first-principles calculations, show that structural stability GQDs strongly depends on position SW defects. Optical absorption spectra is then computed using electron-correlated methodology to demonstrate r...

The monitoring and controlling of environmental pollutions are very important in biological and industrial processes, and a great interest is growing with the development of suitable gas–sensitive materials and hazardous chemical removal devices. In this work, the highly parameterized, empirical exchange–correlation functional M06–2X were employed to investigate the electronic sensitivity of pe...

In the fabrication and processing of silicene monolayers, structural defects are almost inevitable. Using ab initio calculations, we systemically investigated the structures, formation energies, migration behaviors and electronic/magnetic properties of typical point defects in silicene, including the Stone-Wales (SW) defect, single and double vacancies (SVs and DVs), and adatoms. We found that ...

the monitoring and controlling of environmental pollutions are very important in biological and industrial processes, and a great interest is growing with the development of suitable gas–sensitive materials and hazardous chemical removal devices. in this work, the highly parameterized, empirical exchange–correlation functional m06–2x were employed to investigate the electronic sensitivity of pe...

Extended line defects in two-dimensional (2D) materials can play an important role in modulating their electronic properties. During the experimental synthesis of 2D materials, line defects are commonly generated at grain boundaries between domains of different orientations. In this work, twelve types of line-defect structures in single crystalline phosphorene are examined by using first-princi...

As the energy problem becomes more prominent, research on thermoelectric (TE) materials has deepened over past few decades. Low thermal conductivity enables better conversion performance. In this study, based first principles and phonon Boltzmann transport equation , we studied conductivities of single-layer WSe 2 under several defect conditions using density functional theory (DFT) as implemen...

We investigate the tensile properties of MoS2 nanotubes by implementation a set molecular dynamics runs, using recently developed version Stillinger–Weber (SW) potential. The considered are H and T polytypes, with zigzag armchair chirality. found that only diameter greater or equal than 30 Å stable when modelled SW Zigzag have larger elastic modulus same polytype diameter, deform more easily na...

Thin films of water in a single pore act as elastic membranes under tension that increase capillary pressures without increasing the dissipated mechanical work. A single wedge-shaped microfluidic pore was fabricated using two-photon laser machining of the photoresist SU-8 to have sharp corners at the pore entrance from the nonwetting reservoir. The singular geometry acts as a strong pinning def...