Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces

2015 ◽  
Vol 143 (9) ◽  
pp. 094705 ◽  
Author(s):  
J. M. Osorio-Guillén ◽  
W. F. Espinosa-García ◽  
C. Moyses Araujo
Keyword(s):  
First Principles ◽  
Solar Fuel ◽  
Particle Theory ◽  
Fuel Production ◽  
Quasi Particle ◽  
First Principles Study

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

2013 ◽  
Vol 568-569 ◽  
pp. 202
Author(s):  
Shengli Zhang ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Huiping Tian
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study

First-principles study of site preferences for Fe in Sm(CoFeCuZr)z permanent magnets

2020 ◽  
Vol 4 (4) ◽  
Author(s):  
Bingjie Liu ◽  
Hui Wang ◽  
Cheng Xu ◽  
Xiaopeng Liu ◽  
Qianfan Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Permanent Magnets ◽  
First Principles Study ◽  
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