Electrical and optical behaviors of SiC(GeC)/MoS2 heterostructures: a first principles study

2017 ◽  
Vol 19 (26) ◽  
pp. 17250-17255 ◽  
Author(s):  
Yong-Chao Rao ◽  
Song Yu ◽  
Xiang-Mei Duan
Keyword(s):  
First Principles ◽  
Materials Science ◽  
Hybrid Structures ◽  
Device Physics ◽  
First Principles Study

Hybrid structures have attracted a great deal of attention because of their excellent properties, which can open up a way we could not foresee in materials science and device physics.

CO2 Reduction to CH4 on Cu-doped Phosphorene: A First-Principles Study

Nanoscale ◽  
2021 ◽  
Author(s):  
Hongping Zhang ◽  
Run Zhang ◽  
Chenghua Sun ◽  
Yan Jiao ◽  
Yaping Zhang
Keyword(s):  
Carbon Dioxide ◽  
Metal Atom ◽  
First Principles ◽  
Materials Science ◽  
2D Materials ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
First Principles Study

Electrochemical carbon dioxide reduction (CRR) to fuels is one of the significant challenges in materials science and chemistry. Recently, single metal atom catalysts based on 2D materials provide a promising...

scholarly journals First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

RSC Advances ◽  
2020 ◽  
Vol 10 (37) ◽  
pp. 22273-22283 ◽  
Author(s):  
Muhammad Khalid ◽  
Akbar Ali ◽  
Rifat Jawaria ◽  
Muhammad Adnan Asghar ◽  
Sumreen Asim ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Nonlinear Optical ◽  
Materials Science ◽  
Nonlinear Optical Properties ◽  
Chemical Dynamics ◽  
Nuclear Science ◽  
Carbazole Derivatives ◽  
First Principles Study

Materials with nonlinear optical properties have significant applications in nuclear science, biophysics, medicine, chemical dynamics, solid physics & materials science. We show how π bridges, donors & acceptors can be reconfigured to improve optical properties.

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
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