Influence of the POuN4−u structural units on the formation energies and transport properties of lithium phosphorus oxynitride: a DFT study

2021 ◽  
Vol 23 (39) ◽  
pp. 22567-22588
Author(s):  
Pascal Henkel ◽  
Jürgen Janek ◽  
Doreen Mollenhauer
Keyword(s):  
Transport Properties ◽  
Dft Study ◽  
Cross Linking ◽  
Structural Units ◽  
Lithium Phosphorus Oxynitride ◽  
Formation Energies

The formation and transport of Li vacancies and Li interstitial ions in LIPON was investigated as a function of the POuN4−u structural units and their cross-linking.

Optoelectronic and Charge Transport Properties of Oligomers Based on Phenylethynylene Units Linked to Thieno-acenes: A DFT Study

2011 ◽  
Vol 115 (14) ◽  
pp. 6922-6932 ◽  
Author(s):  
Gregorio García ◽  
Andrés Garzón ◽  
José Manuel Granadino-Roldán ◽  
Mónica Moral ◽  
Amparo Navarro ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Dft Study

Electronic, optical, and transport properties of RbYbX3 (X = Cl, Br) for solar cells and renewable energy: A quantum DFT study

2021 ◽  
Author(s):  
Qasim Mahmood ◽  
F. Hedhili ◽  
S. Al-Shomar ◽  
S. Chebaaneef ◽  
Tahani I. Al-Muhimeed ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Solar Cells ◽  
Transport Properties ◽  
Dft Study

DFT Study of the Transport Properties of Molecular Wire at Low Bias

2006 ◽  
Vol 24 (3) ◽  
pp. 326-330 ◽  
Author(s):  
Yuan-Hua Qi ◽  
Da-Ren Guan ◽  
Cheng-Bu Liu
Keyword(s):  
Transport Properties ◽  
Dft Study ◽  
Molecular Wire

DFT Study on the Effect of Different Peripheral Chains on Charge Transport Properties of Triphenylene Derivatives

2008 ◽  
Vol 26 (12) ◽  
pp. 2292-2296 ◽  
Author(s):  
Jun-Rong CHEN ◽  
Jing CAI ◽  
Bu-Yi XU ◽  
Quan LI ◽  
Ke-Qing ZHAO
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Dft Study

Hydrostatic pressure effect on charge transport properties of phenacene organic semiconductors

2016 ◽  
Vol 18 (20) ◽  
pp. 13888-13896 ◽  
Author(s):  
Thao P. Nguyen ◽  
Ji Hoon Shim
Keyword(s):  
Charge Transfer ◽  
Hydrostatic Pressure ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electron Mobility ◽  
Pressure Effect ◽  
Applied Pressure ◽  
Dft Study ◽  
Classical Charge

A detailed DFT study on the effect of applied pressure on the hole and electron mobility of phenacene organic semiconductors using Marcus classical charge transfer theory.

Influence of push–pull configuration on the electro-optical and charge transport properties of novel naphtho-difuran derivatives: a DFT study

RSC Advances ◽  
2014 ◽  
Vol 4 (90) ◽  
pp. 48876-48887 ◽  
Author(s):  
Aijaz Rasool Chaudhry ◽  
R. Ahmed ◽  
Ahmad Irfan ◽  
Shabbir Muhammad ◽  
A. Shaari ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Electron Mobility ◽  
Dft Study ◽  
Highly Efficient ◽  
Pull Strategy

By a push–pull strategy, highly efficient and photostable naphtho-difuran derivatives were designed to get improved intrinsic electron mobility (1.13 cm2 V−1 s−1).

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