scholarly journals Electronic, magnetic and optical properties of MnPX3 (X = S, Se) monolayers with and without chalcogen defects: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 851-864 ◽  
Author(s):  
Juntao Yang ◽  
Yong Zhou ◽  
Qilin Guo ◽  
Yuriy Dedkov ◽  
Elena Voloshina
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Relative Energy ◽  
Lattice Parameters ◽  
First Principles Study ◽  
Magnetic States

Relative energy values (ΔE, in eV) as well as lattice parameters (in Å) for 3D MnPX3 (X = S, Se) in different magnetic states obtained with PBE + U + D2.

scholarly journals Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

ACS Omega ◽  
2021 ◽  
Vol 6 (17) ◽  
pp. 11418-11426
Author(s):  
Xiaojiao Wang ◽  
Yongliang Yong ◽  
Wenwen Yang ◽  
Aodi Zhang ◽  
Xiangyi Xie ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Study

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

scholarly journals First-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors

AIP Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 057111 ◽  
Author(s):  
Xuebiao Zhang ◽  
Dewei Rao ◽  
Ruifeng Lu ◽  
Kaiming Deng ◽  
Dongguo Chen
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
First Principles Study

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

2016 ◽  
Vol 145 (21) ◽  
pp. 214303 ◽  
Author(s):  
Roohollah Hafizi ◽  
S. Javad Hashemifar ◽  
Mojtaba Alaei ◽  
MohammadReza Jangrouei ◽  
Hadi Akbarzadeh
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Study
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