Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Ricardo Pablo-Pedro,Hector Lopez-Rios,Jose-L. Mendoza-Cortes,Jing Kong,Serguei Fomine,Troy Van Voorhis,Mildred S. Dresselhaus +6 more
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TLDR
In this paper, the energy response of anisotropic silicene upon injection or extraction of an electron was studied using density functional theory on varying armchair and zigzag edge lengths of rectangular structures, and it was shown that these finite structures are prone to behave as $n$-type semiconductors.Abstract:
The continued miniaturization of electronics depends on our capability to engineer nanoscale heterostructures. This study focuses on the energetic response of anisotropic silicene upon injection or extraction of an electron, using density functional theory on varying armchair and zigzag edge lengths of rectangular silicene structures. The findings show that these finite structures are prone to behave as $n$-type semiconductors that could be used in low-dimensional heterojunctions. Moreover, a possible connection between the material's energetic response and the distortion of its buckled lattice is discovered, which would be attractive in designing such devices.read more
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Understanding Disorder in 2D Materials: The Case of Carbon Doping of Silicene
Ricardo Pablo-Pedro,Miguel Angel Magaña-Fuentes,Marcelo Videa,Jing Kong,Mingda Li,Jose L. Mendoza-Cortes,Troy Van Voorhis +6 more
TL;DR: By changing the position of the carbon dopants, it is found that a Mott-Anderson transition is achieved and these structures are ferromagnetic even under disorder, which has potential applications in Si-based nanoelectronics, such as field-effect transistors (FETs).
Journal ArticleDOI
Synergistic effects of side-functionalization and aza-substitution on the charge transport and optical properties of perylene-based organic materials: a DFT study
TL;DR: The physicochemical properties of organic materials are subject to the chemical structure of the molecular unit and the arrangement of molecules in a crystal as mentioned in this paper , and the physicochemical property of organic material is subject to both the physical and chemical properties.
Journal ArticleDOI
Development of a MATLAB Algorithm for Calculating Reorganization Energy Utilizing Rectilinear Normal Mode Displacements: Investigation of the Effect of Substituents on Electron and Hole Reorganization Energies of Styryl‐Capped Silicon Quantum Dots
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