Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles

In this paper, we have investigated the geometries and electronic structures of B-N co-doped carbon nanotube with inside adsorption of water molecules. The charge distributions, band structures and local density of states are calculated by using the first-principles theory in detail. The results show that the water molecules can adsorb stably on the inside surface of the doped nanotube with slight deformation. The π and π* subbands shift upward depending on the sites of the adoptions. The investigations will be beneficial to the biological application of B-N co-doped nanotube.

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First-principles study on electronic structures of Al, N Co-doped ZnO nanotubes

Acta Physica Sinica ◽

10.7498/aps.62.056105 ◽

2013 ◽

Vol 62 (5) ◽

pp. 056105

Author(s):

Wang Ping ◽

Guo Li-Xin ◽

Yang Yin-Tang ◽

Zhang Zhi-Yong

Keyword(s):

First Principles ◽

Electronic Structures ◽

First Principles Study ◽

Zno Nanotubes ◽

Doped Zno ◽

Co Doped

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First-principles study of electronic structures and ferromagnetism in (Cr, X) (X= Ga, In) co-doped 4H–SiC

Solid State Communications ◽

10.1016/j.ssc.2020.113878 ◽

2020 ◽

Vol 313 ◽

pp. 113878

Author(s):

Long Lin ◽

Kun Xie ◽

Linghao Zhu ◽

Jingtao Huang ◽

Lixin Li ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

First Principles Study ◽

Co Doped

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First-Principles Investigation of Energetics and Electronic Structures of Ni and Sc Co-Doped MgH<sub>2</sub>

American Journal of Analytical Chemistry ◽

10.4236/ajac.2016.71004 ◽

2016 ◽

Vol 07 (01) ◽

pp. 34-42 ◽

Cited By ~ 7

Author(s):

Gaili Sun ◽

Yuanyuan Li ◽

Xinxin Zhao ◽

Yiming Mi ◽

Lili Wang

Keyword(s):

First Principles ◽

Electronic Structures ◽

Co Doped

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Electronic structures and magnetic properties of (Ni,Al) co-doped 4H-SiC: A first-principles study

Computational Materials Science ◽

10.1016/j.commatsci.2018.08.048 ◽

2018 ◽

Vol 155 ◽

pp. 169-174 ◽

Cited By ~ 12

Author(s):

Long Lin ◽

Jingtao Huang ◽

Weiyang Yu ◽

Hualong Tao ◽

Linghao Zhu ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Study ◽

Co Doped

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First Principles Study of Electronic and Magnetic Properties of Co-Doped Armchair Graphene Nanoribbons

Journal of Nanomaterials ◽

10.1155/2015/538180 ◽

2015 ◽

Vol 2015 ◽

pp. 1-9 ◽

Cited By ~ 1

Author(s):

Biao Li ◽

Dahai Xu ◽

Jun Zhao ◽

Hui Zeng

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Electronic Structures ◽

Graphene Nanoribbons ◽

Spin Configuration ◽

Co Doping ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene Nanoribbon ◽

Co Doped ◽

Armchair Graphene

Using the first principles calculations, we have studied the atomic and electronic structures of single Co atom incorporated with divacancy in armchair graphene nanoribbon (AGNR). Our calculated results show that the Co atom embedded in AGNR gives rise to significant impacts on the band structures and the FM spin configuration is the ground state. The presence of the Co doping could introduce magnetic properties. The calculated results revealed the arising of spin gapless semiconductor characteristics with doping near the edge in both ferromagnetic (FM) and antiferromagnetic (AFM) magnetic configurations, suggesting the robustness for potential application of spintronics. Moreover, the electronic structures of the Co-doped AGNRs are strongly dependent on the doping sites and the edge configurations.

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