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

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

2013 ◽  
Vol 117 (10) ◽  
pp. 4920-4930 ◽  
Author(s):  
Andriy Zhugayevych ◽  
Olena Postupna ◽  
Ronald C. Bakus II ◽  
Gregory C. Welch ◽  
Guillermo C. Bazan ◽  
...  

2014 ◽  
Vol 16 (19) ◽  
pp. 8935-8939 ◽  
Author(s):  
Jahyun Koo ◽  
Minwoo Park ◽  
Seunghyun Hwang ◽  
Bing Huang ◽  
Byungryul Jang ◽  
...  

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

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


Author(s):  
Anderson S. Chaves ◽  
Robert Luis González-Romero ◽  
Juan J. Meléndez ◽  
Alex Antonelli

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


RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21455-21463 ◽  
Author(s):  
Jian Wu ◽  
Da Wang ◽  
Hao Liu ◽  
Woon-Ming Lau ◽  
Li-Min Liu

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.


2019 ◽  
Vol 7 (7) ◽  
pp. 3054-3065 ◽  
Author(s):  
Viswanath Pasumarthi ◽  
Taifeng Liu ◽  
Michel Dupuis ◽  
Can Li

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.


2019 ◽  
Vol 01 (01) ◽  
pp. 078-087
Author(s):  
Dizao Li ◽  
Qiang Wang ◽  
Liping Wang ◽  
Weifeng Zhang ◽  
Gui Yu

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.


2017 ◽  
Vol 19 (1) ◽  
pp. 245-250 ◽  
Author(s):  
Chunyu Liu ◽  
Zhiqi Li ◽  
Zhihui Zhang ◽  
Xinyuan Zhang ◽  
Liang Shen ◽  
...  

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%.


Sign in / Sign up

Export Citation Format

Share Document