scholarly journals Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

2009 ◽  
Vol 21 (19) ◽  
pp. 4568-4576 ◽  
Author(s):  
David O. Scanlon ◽  
Aron Walsh ◽  
Graeme W. Watson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transparent Conducting Oxide ◽  
Theory Analysis ◽  
Functional Theory ◽  
Transparent Conducting ◽  
P Type ◽  
Type Conduction ◽  
Conduction Properties

High throughput first-principles calculations of bixbyite oxides for TCO applications

2014 ◽  
Vol 16 (33) ◽  
pp. 17724-17733 ◽  
Author(s):  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen ◽  
Kalpana Volety ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
First Principles ◽  
Density Functional ◽  
Transparent Conducting Oxide ◽  
First Principles Calculations ◽  
Functional Theory ◽  
High Throughput Computing ◽  
Transparent Conducting ◽  
Computing Scheme

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications.

The effect of adding side group and changing contact geometry in single pyrene molecular devices

2018 ◽  
Vol 32 (07) ◽  
pp. 1850078
Author(s):  
M. F. Jamali ◽  
H. Rahimpour Soleimani ◽  
M. Bagheri Tagani
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Density Functional ◽  
Molecular Devices ◽  
Side Group ◽  
Functional Theory ◽  
Linear Response Regime ◽  
P Type ◽  
Type Conduction

In this study, the thermopower of pyrene molecule in both symmetric and asymmetric junctions to gold electrodes and the role of adding side group have been studied using density functional theory and Green’s function formalism in the linear response regime. We have considered four different configurations and investigated the thermopower property of them. Calculations show that adding electron donating side groups to both symmetrical and anti-symmetrical junction will increase the thermopower. However, the increase is more evident in asymmetric junction. Additionally, the Seebeck coefficient sign is positive which indicates p-type conduction.

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