Nitrogen-doped carbon oxide quantum dots for flexible humidity sensor: Experimental and SCC-DFTB study
TL;DR: In this paper, a flexible resistive-type humidity sensor based on N-type nitrogen-doped carbon oxide quantum dots (NCQDs) was presented, which exhibits high humidity response, good repeatability, and high stability as well as linear response to humidity in the range of 20-90% RH.
About: This article is published in Vacuum.The article was published on 2021-10-06. It has received None citations till now. The article focuses on the topics: Quantum dot.
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TL;DR: In this paper, an extension of the tight-binding (TB) approach to improve total energies, forces, and transferability is presented. The method is based on a second-order expansion of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations.
Abstract: We outline details about an extension of the tight-binding (TB) approach to improve total energies, forces, and transferability. The method is based on a second-order expansion of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations. The zeroth order approach is equivalent to a common standard non-self-consistent (TB) scheme, while at second order a transparent, parameter-free, and readily calculable expression for generalized Hamiltonian matrix elements may be derived. These are modified by a self-consistent redistribution of Mulliken charges (SCC). Besides the usual ``band structure'' and short-range repulsive terms the final approximate Kohn-Sham energy additionally includes a Coulomb interaction between charge fluctuations. At large distances this accounts for long-range electrostatic forces between two point charges and approximately includes self-interaction contributions of a given atom if the charges are located at one and the same atom. We apply the new SCC scheme to problems where deficiencies within the non-SCC standard TB approach become obvious. We thus considerably improve transferability.
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