scholarly journals Charge carrier transport and lifetimes in n-type and p-type phosphorene as 2D device active materials: an ab initio study

2016 ◽  
Vol 18 (32) ◽  
pp. 22706-22711 ◽  
Author(s):  
E. Tea ◽  
C. Hin
Keyword(s):  
Charge Carrier ◽  
Ab Initio ◽  
First Principles ◽  
Carrier Transport ◽  
Charge Carrier Transport ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Active Materials ◽  
Radiative Lifetimes ◽  
P Type

Electron and hole non-radiative lifetimes in phosphorene are investigated by first principles calculations.

Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport

2013 ◽  
Vol 117 (10) ◽  
pp. 4920-4930 ◽  
Author(s):  
Andriy Zhugayevych ◽  
Olena Postupna ◽  
Ronald C. Bakus II ◽  
Gregory C. Welch ◽  
Guillermo C. Bazan ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Ab Initio ◽  
Light Absorption ◽  
Molecular Crystal ◽  
Carrier Transport ◽  
Charge Carrier Transport ◽  
Ab Initio Study

Widely tunable band gaps of graphdiyne: an ab initio study

2014 ◽  
Vol 16 (19) ◽  
pp. 8935-8939 ◽  
Author(s):  
Jahyun Koo ◽  
Minwoo Park ◽  
Seunghyun Hwang ◽  
Bing Huang ◽  
Byungryul Jang ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Atomic Layer ◽  
Band Gaps ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Carbon Networks ◽  
Hybrid Carbon

Functionalization of graphdiyne, a two-dimensional atomic layer of sp–sp2 hybrid carbon networks, was investigated through first-principles calculations.

Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations

Nanoscale ◽  
2019 ◽  
Vol 11 (41) ◽  
pp. 19398-19407 ◽  
Author(s):  
Vivek K. Yadav ◽  
Himanshu Chakraborty ◽  
Michael L. Klein ◽  
Umesh V. Waghmare ◽  
C. N. R. Rao
Keyword(s):  
Charge Carrier ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Carrier Transport ◽  
Clean Energy ◽  
Charge Carrier Transport ◽  
Energy Applications

Development of inexpensive and efficient photo- and electro-catalysts is vital for clean energy applications.

scholarly journals Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe

2021 ◽  
Author(s):  
Anderson S. Chaves ◽  
Robert Luis González-Romero ◽  
Juan J. Meléndez ◽  
Alex Antonelli
Keyword(s):  
Energy Harvesting ◽  
Charge Carrier ◽  
First Principles ◽  
First Principles Calculations ◽  
Thermoelectric Transport ◽  
Carrier Scattering ◽  
Thermoelectric Transport Properties ◽  
Properties Of Materials ◽  
P Type ◽  
Charge Carrier Scattering

Efficient ab initio computational methods for the calculation of the thermoelectric transport properties of materials are of great interest for energy harvesting technologies.

An ab initio study of TiS3: a promising electrode material for rechargeable Li and Na ion batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21455-21463 ◽  
Author(s):  
Jian Wu ◽  
Da Wang ◽  
Hao Liu ◽  
Woon-Ming Lau ◽  
Li-Min Liu
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Electrode Material ◽  
First Principles ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Promising Electrode Material

First-principles calculations have been used to study the electronic properties of bulk and monolayer TiS3 and its characteristics as an electrode material in rechargeable Li and Na ion batteries.

Charge carrier transport dynamics in W/Mo-doped BiVO4: first principles-based mesoscale characterization

2019 ◽  
Vol 7 (7) ◽  
pp. 3054-3065 ◽  
Author(s):  
Viswanath Pasumarthi ◽  
Taifeng Liu ◽  
Michel Dupuis ◽  
Can Li
Keyword(s):  
Electron Transport ◽  
Charge Carrier ◽  
First Principles ◽  
Carrier Transport ◽  
Charge Carrier Transport ◽  
Transport Dynamics ◽  
Polaron Mobility

First principles-based mesoscale characterization of electron transport in W/Mo-doped BiVO4 reveals the existence of “stabilization” regions around dopant sites. The stabilization regions decrease slightly the electron polaron mobility, albeit the overall electrode conductivity increases.

scholarly journals Synthesis and Performance of (E)-3-Phenyl-2-(thiophen-2-yl)acrylonitrile-Based Small-Molecule Semiconductors

2019 ◽  
Vol 01 (01) ◽  
pp. 078-087
Author(s):  
Dizao Li ◽  
Qiang Wang ◽  
Liping Wang ◽  
Weifeng Zhang ◽  
Gui Yu
Keyword(s):  
Thermal Stability ◽  
Charge Carrier ◽  
Transport Properties ◽  
Small Molecule ◽  
Carrier Transport ◽  
Field Effect Transistors ◽  
Outer Side ◽  
Charge Carrier Transport ◽  
P Type ◽  
Carrier Transport Properties

Based on diketopyrrolopyrrole (DPP) and (E)-3-phenyl-2-(thiophen-2-yl)acrylonitrile (BVCNT)-linked conjugated backbones, three donor–acceptor type conjugated organic small-molecule compounds DPP-BVCNT, DPP-2FBVCNT, and DPP-3FBVCNT were designed and synthesized. Among them, the 2-decyltetradecyl side chain on the DPP acceptor unit was used to ensure the solubility of the material. The fluorine (F) atoms combined with the nitrile on the BVCNT donor unit were used to adjust electronic structures and charge carrier transport properties of the conjugated system. All the three small molecules exhibited good solution dispersibility and thermal stability, providing an important guarantee for the solution processing and annealing optimization of organic field-effect transistors (OFETs). The top-gate-bottom-contact OFET devices based on these compounds showed good ambipolar or p-type performances. The relationship between molecular structures and OFET performances indicated that the F-substitution and its position significantly affected their charge carrier transport properties. The F-substitution could remarkably change the performance from p-type to ambipolar especially for the outer-side-F-substituted compound DPP-2FBVCNT, which showed the best OFET performances with the maximum hole/electron mobilities of 0.023/0.220 cm2 V−1 s−1. These results provided a promising idea for developing small-molecule OFET materials with good solution processability, good thermal stability, and high ambipolar performances.

Improving the charge carrier transport of organic solar cells by incorporating a deep energy level molecule

2017 ◽  
Vol 19 (1) ◽  
pp. 245-250 ◽  
Author(s):  
Chunyu Liu ◽  
Zhiqi Li ◽  
Zhihui Zhang ◽  
Xinyuan Zhang ◽  
Liang Shen ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Level ◽  
Charge Carrier ◽  
Organic Solar Cells ◽  
Carrier Transport ◽  
Polymer Solar Cells ◽  
Device Performance ◽  
Charge Carrier Transport ◽  
P Type ◽  
Tcnq Molecule

A p-type F4-TCNQ molecule was incorporated into the P3HT/ICBA active layer to enhance the device performance of polymer solar cells from 4.50% to 5.83%.

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