Theoretical insight into the effect of Br, Na co-doping on electronic structure, photocatalytic and optical characteristics of g-C3N4 using first-principles and optical simulations

Journal of Materials Science ◽

10.1007/s10853-021-05954-7 ◽

2021 ◽

Author(s):

Zhao-Hui Ruan ◽

Xiu-Yan Gao ◽

Yuan Yuan ◽

He-Ping Tan

Keyword(s):

Electronic Structure ◽

First Principles ◽

Optical Characteristics ◽

Co Doping ◽

Theoretical Insight ◽

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Theoretical Insight into Core–Shell Preference for Bimetallic Pt-M (M = Ru, Rh, Os, and Ir) Cluster and Its Electronic Structure

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b01912 ◽

2018 ◽

Vol 122 (16) ◽

pp. 9081-9090 ◽

Author(s):

Jing Lu ◽

Kazuya Ishimura ◽

Shigeyoshi Sakaki

Keyword(s):

Electronic Structure ◽

Theoretical Insight ◽

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Electronic structure and optical characteristics of AA stacked bilayer graphene: A first principles calculations

Optik ◽

10.1016/j.ijleo.2019.163755 ◽

2020 ◽

Vol 206 ◽

pp. 163755 ◽

Author(s):

A. Laref ◽

M. Alsagri ◽

Syed Muhammad Alay-e-Abbas ◽

S. Laref ◽

H.M. Huang ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Bilayer Graphene ◽

Optical Characteristics ◽

First Principles Calculations

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Theoretical insight into the thermoelectric behavior of tri-nuclear metal-string complexes laced with gold nanoelectrodes: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2019.143806 ◽

2019 ◽

Vol 498 ◽

pp. 143806 ◽

Author(s):

Talem Rebeda Roy ◽

Arijit Sen

Keyword(s):

First Principles ◽

First Principles Study ◽

Theoretical Insight ◽

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Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method

Computational Materials Science ◽

10.1016/j.commatsci.2019.109172 ◽

2019 ◽

Vol 170 ◽

pp. 109172 ◽

Author(s):

Xuefeng Lu ◽

Tingting Zhao ◽

Qingfeng Lei ◽

Xiaobin Yan ◽

Junqiang Ren ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Co Doping ◽

First Principles Method

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Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp0770559 ◽

2008 ◽

Vol 112 (10) ◽

pp. 3509-3514 ◽

Author(s):

Lijuan Li ◽

Mingwen Zhao ◽

Xuejuan Zhang ◽

Zhonghua Zhu ◽

Feng Li ◽

...

Keyword(s):

First Principles ◽

Interatomic Potential ◽

First Principles Calculations ◽

Theoretical Insight ◽

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Theoretical Insight into M1TPyP–M2 (M1, M2 = Fe, Co) MOFs: Correlation between Electronic Structure and Catalytic Activity Extending to Potentiality in Capturing Flue Gases

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b00080 ◽

2018 ◽

Vol 122 (18) ◽

pp. 9899-9908 ◽

Author(s):

Bikash Mandal ◽

Jin Suk Chung ◽

Sung Gu Kang

Keyword(s):

Electronic Structure ◽

Catalytic Activity ◽

Theoretical Insight ◽

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Effect of B/N co-doping on the stability and electronic structure of single-walled carbon nanotubes by first-principles theory

Nanotechnology ◽

10.1088/0957-4484/20/37/375705 ◽

2009 ◽

Vol 20 (37) ◽

pp. 375705 ◽

Author(s):

Yung-Ta Li ◽

Tei-Chen Chen

Keyword(s):

Carbon Nanotubes ◽

Electronic Structure ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Co Doping ◽

The Stability ◽

Walled Carbon Nanotubes

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Influence of Zr–S co-doping on the electronic structure and optical properties of anatase TiO2: first-principles GGA + U method

Applied Physics A ◽

10.1007/s00339-019-2416-0 ◽

2019 ◽

Vol 125 (2) ◽

Author(s):

Chao Yan ◽

Qunfeng Zeng ◽

Jianing Zhu ◽

Qian Cao

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Anatase Tio2 ◽

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Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

RSC Advances ◽

10.1039/c6ra05581h ◽

2016 ◽

Vol 6 (49) ◽

pp. 43034-43040 ◽

Author(s):

Shuai Zhao ◽

Liguo Gao ◽

Chunfeng Lan ◽

Shyam S. Pandey ◽

Shuzi Hayase ◽

...

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Double Perovskite ◽

Vacancy Formation ◽

First Principles Study ◽

Oxygen Vacancy Formation ◽

And Migration ◽

Theoretical Insight ◽

These calculations provided theoretical insight into the effect of the B-site Cr and Mo on the oxygen vacancy formation and migration in the double perovskite Sr2CrMoO6 using the DFT+U method.

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Effect of Co-Doping on the Photoluminescent Behavior and Electronic Structure of Zinc Silicate Phosphors

MRS Proceedings ◽

10.1557/proc-560-3 ◽

1999 ◽

Vol 560 ◽

Author(s):

H.D. Park ◽

K.-S. Sohn ◽

B. Cho ◽

H. Chang

Keyword(s):

Experimental Data ◽

Electronic Structure ◽

First Principles ◽

Zinc Silicate ◽

Co Doping ◽

Silicate Phosphors

ABSTRACTThe present study aims at investigating the effect of co-doping on the photoluminescence(PL) property of Zn2SiO4:Mn phosphor. Experimental data were interpreted by the first principles embedded-cluster discrete variational (DV)-Xα method.

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