First-Principles-Based Development of Kinetic Mechanisms in Chemically Active Light-Emitting Nonthermal Plasmas and Gases

2007 ◽  
Author(s):  
Valerie Astapenko ◽  
Alexander Bagatur’yants ◽  
Irina Chernishova ◽  
Maxim Deminsky ◽  
Alexander Eletskii ◽  
...  
Keyword(s):  
First Principles ◽  
Nonthermal Plasmas ◽  
Light Emitting ◽  
Kinetic Mechanisms

First-principles Study of The Light-emitting Mechanism on (In,Al)GaN Alloys with Different Configurations

2018 ◽  
Vol 39 (4) ◽  
pp. 507-514
Author(s):  
张玲玲 ZHANG Ling-ling ◽  
张敏 ZHANG Min ◽  
史俊杰 SHI Jun-jie ◽  
贺勇 HE Yong ◽  
安婷 AN Ting
Keyword(s):  
First Principles ◽  
Light Emitting ◽  
First Principles Study

EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY

2008 ◽  
Vol 07 (04) ◽  
pp. 517-530 ◽  
Author(s):  
LINGYUN ZHU ◽  
YUANPING YI ◽  
LIPING CHEN ◽  
ZHIGANG SHUAI
Keyword(s):  
Binding Energy ◽  
First Principles ◽  
Density Functional ◽  
Exciton Binding Energy ◽  
Functional Theory ◽  
Light Emitting ◽  
Polymer Electronics ◽  
Key Factor ◽  
Efficient Charge ◽  
Long Time

Exciton binding energy (E b ) is a key factor for the polymer electronics as well as for the fundamental polymer physics, which has been controversial since long time. Light-emitting polymer requires a large E b so that the charge recombination dominates. But, the photovoltaic polymers need small E b to allow efficient charge separation. First-principles Density Functional Theory (DFT) is employed to calculate E b for polydiacetylene (PDA), trans-polyacetylene (PA), polythiophene (PT), poly(2,5-thienylenevinylene) (PTV), and poly(p-phenylene vinylene) (PPV). We find that the hybrid B3LYP, B972, PBE1PBE, and B1B95 functionals with 20–25% amount of exact HF exchange can give reasonable results and predict E b is around 0.1–0.6 eV for these π-conjugated polymers.

scholarly journals Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

2021 ◽  
Vol 9 ◽  
Author(s):  
Kai Ren ◽  
Ruxin Zheng ◽  
Junbin Lou ◽  
Jin Yu ◽  
Qingyun Sun ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
2D Materials ◽  
Type I ◽  
Two Dimensional ◽  
Visible Light Region ◽  
Light Emitting ◽  
Light Emitting Devices ◽  
Light Region ◽  
Vdw Heterostructure

Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.

Light Emission Induced by the Indium Distribution in InGaN Nanowires

2013 ◽  
Vol 815 ◽  
pp. 148-153
Author(s):  
Jun Jie Shi ◽  
Tie Cheng Zhou ◽  
Hong Xia Zhong ◽  
Xin He Jiang ◽  
Pu Huang
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Light Emission ◽  
Optical Transition ◽  
Laser Diodes ◽  
Optoelectronic Devices ◽  
Surface States ◽  
First Principles Calculations ◽  
Light Emitting ◽  
Interband Optical Transition

The InGaN nanowires (NWs) have attracted intense attention for their huge potential in applications such as light emitting diodes, laser diodes and solar cells. Although lots of work are focused on improving their optical performance, little is known about the influence of the In distribution and the surface states on the microscopic light emission mechanism. In order to give an atomic level understanding, we investigate the electronic structures of the wurtziteGa-rich InGaN NWs with different In distributions using first-principles calculations. We find that the In-atoms are apt to distribute on the surface of the NWs and the short surface In-N chains can be easily formed. For the unsaturated NWs, several new bands are induced by the surface states, which can be modified by the surface In microstructures. The randomly formed surface In-N chains can highly localize the electrons/holes at the band edges and dominate the interband optical transition. For the saturated NWs, the band edges are determined by the inner atoms. Our work is useful to improve the performance of the InGaN NW-based optoelectronic devices.

scholarly journals The interface adhesion of CaAlSiN3: Eu2+ phosphor/silicone used in light-emitting diode packaging: A first principles study

2020 ◽  
Vol 510 ◽  
pp. 145251
Author(s):  
Zhen Cui ◽  
Jiajie Fan ◽  
Hendrik Joost van Ginkel ◽  
Xuejun Fan ◽  
Guoqi Zhang
Keyword(s):  
First Principles ◽  
Light Emitting Diode ◽  
Interface Adhesion ◽  
Light Emitting ◽  
First Principles Study

scholarly journals Electronic and Optical Properties of Atomic-Scale Heterostructure Based on MXene and MN (M = Al, Ga): A DFT Investigation

Nanomaterials ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 2236
Author(s):  
Kai Ren ◽  
Ruxin Zheng ◽  
Peng Xu ◽  
Dong Cheng ◽  
Wenyi Huo ◽  
...  
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Absorption Capacity ◽  
Band Alignment ◽  
Atomic Scale ◽  
First Principles Calculation ◽  
Photovoltaic Devices ◽  
Light Emitting ◽  
Type Band ◽  
Alignment Structure

After the discovery of graphene, a lot of research has been conducted on two-dimensional (2D) materials. In order to increase the performance of 2D materials and expand their applications, two different layered materials are usually combined by van der Waals (vdW) interactions to form a heterostructure. In this work, based on first-principles calculation, some charming properties of the heterostructure constructed by Hf2CO2, AlN and GaN are addressed. The results show that Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures can keep their original band structure shape and have strong thermal stability at 300 K. In addition, the Hf2CO2/MN heterostructure has I-type band alignment structure, which can be used as a promising light-emitting device material. The charge transfer between the Hf2CO2 and AlN (or GaN) monolayers is 0.1513 (or 0.0414) |e|. The potential of Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures decreases by 6.445 eV and 3.752 eV, respectively, across the interface. Furthermore, both Hf2CO2/AlN and Hf2CO2/GaN heterostructures have remarkable optical absorption capacity, which further shows the application prospect of the Hf2CO2/MN heterostructure. The study of this work provides theoretical guidance for the design of heterostructures for use as photocatalytic and photovoltaic devices.

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