Corrections to
 
 R
 D
 
 and
 R
 
 D
 *
 
 in the BLMSSM

Yang, Zhong-Jun; Zhao, Shu-Min; Dong, Xing-Xing; Zhan, Xi-Jie; Zhang, Hai-Bin; Feng, Tao

doi:10.1088/1674-1137/42/11/113104

Cited by 47 publications

(93 citation statements)

References 55 publications

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“…The one-particle density matrix of a Kohn-Sham or generalized Kohn-Sham reference system of noninteracting Fermions is not treated as an approximation to the interacting system's density matrix, but as a rigorously defined quantity obeying its own set of exact conditions. While the present work approximates the Kohn-Sham density matrix using finite basis sets and approximate exchange-correlation functionals, evaluating the EDR from numerically exact Kohn-Sham density matrices [83,84] provides an interesting area for future work. Table 1.…”

Section: Methodsmentioning

confidence: 99%

Topological analysis of the electron delocalization range

Janesko

2016

J Comput Chem

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The electron delocalization range function EDR( r→;d) (Janesko et al., J. Chem. Phys. 2014, 141, 144104) quantifies the extent to which an electron at point r→ in a calculated wavefunction delocalizes over distance d. This work shows how topological analysis distills chemically useful information out of the EDR. Local maxima (attractors) in the EDR occur in regions such as atomic cores, covalent bonds, and lone pairs where the wavefunction is dominated by a single orbital lobe. The EDR characterizes each attractor in terms of a delocalization length D and a normalization N≤1, which are qualitatively consistent with the size of the orbital lobe and the number of lobes in the orbital. Attractors identify the progressively more delocalized atomic shells in heavy atoms, the interplay of delocalization and strong (nondynamical) correlation in stretched and dissociating covalent bonds, the locations of valence and weakly bound electrons in anionic water clusters, and the chemistry of different reactive sites on metal clusters. Application to ammonia dissociation over silicon illustrates how this density-matrix-based analysis can give insight into realistic systems. © 2016 Wiley Periodicals, Inc.

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Section: Methodsmentioning

confidence: 99%

Topological analysis of the electron delocalization range

Janesko

2016

J Comput Chem

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“…Typically, a much larger bias voltage is needed to model the same current as measured in experiments. Methods such as including large alloy fluctuation in the simulation [25] have been proposed as remedies. However, the unrealistic turn-on voltage under normal conditions is an indication of missing critical transport physics in semiclassical models.…”

Section: Resultsmentioning

confidence: 99%

Quantitative Multi‐Scale, Multi‐Physics Quantum Transport Modeling of GaN‐Based Light Emitting Diodes

Geng

Sarangapani

Wang

et al. 2017

Physica Status Solidi (a)

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The performance of nitride‐based light emitting diodes is determined by carrier transport through multi‐quantum‐well structures. These structures divide the device into spatial regions of high carrier density, such as n‐GaN/p‐GaN contacts and InGaN quantum wells, separated by barriers with low carrier density. Wells and barriers are coupled to each other via tunneling and thermionic emission. Understanding of the quantum mechanics‐dominated carrier flow is critical to the design and optimization of light‐emitting diodes (LEDs). In this work a multi‐scale quantum transport model, which treats high densities regions as local charge reservoirs, where each reservoir serves as carrier injector/receptor to the next/previous reservoir is presented. Each region is coupled to its neighbors through coherent quantum transport. The non‐equilibrium Green's function (NEGF) formalism is used to compute the dynamics (states) and the kinetics (filling of states) of the entire device. Electrons are represented in multi‐band tight‐binding Hamiltonians. The I–V characteristics produced from this model agree quantitatively with experimental data. Carrier temperatures are found to be about 60 K above room temperature and the quantum well closest to the p‐side emits the most light, in agreement with experiments. Auger recombination is identified to be a much more significant contributor to the LED efficiency droop than carrier leakage.

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“…To estimate the gas concentration in the chamber, given volumes of air were injected through methylparaben powder contained in a 2 L glass bottle having a gas output connected to the measuring chamber. For long-term measurement under gas atmosphere, and to limit device degradation, the gate bias was modulated [37] using 1 s pulses at V G = -45 V separated by 9 s at V G = 0 V, the S-D bias was kept constant at V S-D = -30 V, the measurement time was set to 80 µs. For optical characterization, 4-tert-butylcalix [6]arene were spin-coated onto intrinsic silicon wafers with native oxide.…”

Section: Methodsmentioning

confidence: 99%

Nanoporous Organic Field‐Effect Transistors Employing a Calixarene Dielectric for Sub‐ppb Gas Sensing

Tisserant

Beck

Barf

et al. 2018

Adv Elect Materials

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The increase of exposure to volatile organic compounds in general, and endocrine disruptors in particular, through daily healthcare consumer goods urgently calls for the development and commercialization of cheap and easy‐to‐use sensors to detect these molecules in air. Organic semiconductors (OSCs) promise the mass fabrication of cheap and flexible sensors, under the condition that the fabrication of functional thin films having the right morphology can be fully harnessed. Nanoporous morphologies are interesting in the field of gas sensing because they facilitate the diffusion of gas molecules to the active volume of organic field‐effect transistors (OFETs), at the vicinity of the gate dielectric. Nanoporous films of OSCs are, however, challenging to produce and to transfer into working sensors. Usage of nanoporous OSC films deposited on a sensitive 4‐tert‐butylcalix[6]arene gate dielectric as the active layer of an OFET‐based gas sensor is proposed here. The semiconducting molecules are self‐assembled into nanoporous films at the interface between air and water, allowing their transfer to practically any gas‐sensitive dielectric substrate. The OFET built on this film stack is used here to sense the presence of methyl 4‐hydroxybenzoate (methylparaben) in air at concentrations below 1 ppb.

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Corrections to R _D and R _{D
^*} in the BLMSSM

Abstract: 2) Xing-Xing Dong(þ¿¿) 3) Xi-Jie Zhan( ) Hai-Bin Zhang(

Cited by 47 publications

References 55 publications

Topological analysis of the electron delocalization range

Topological analysis of the electron delocalization range

Quantitative Multi‐Scale, Multi‐Physics Quantum Transport Modeling of GaN‐Based Light Emitting Diodes

Nanoporous Organic Field‐Effect Transistors Employing a Calixarene Dielectric for Sub‐ppb Gas Sensing

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Corrections to R D and R D * in the BLMSSM

Abstract: 2) Xing-Xing Dong(þ¿¿) 3) Xi-Jie Zhan( ) Hai-Bin Zhang(

Cited by 47 publications

References 55 publications

Topological analysis of the electron delocalization range

Topological analysis of the electron delocalization range

Quantitative Multi‐Scale, Multi‐Physics Quantum Transport Modeling of GaN‐Based Light Emitting Diodes

Nanoporous Organic Field‐Effect Transistors Employing a Calixarene Dielectric for Sub‐ppb Gas Sensing

Contact Info

Product

Resources

About

Corrections to R _D and R _{D
^*} in the BLMSSM