| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
Electronic structures and edge effects of Ga2S2 nanoribbons |
| Bao-Ji Wang(王宝基)1, Xiao-Hua Li(李晓华)1, Li-Wei Zhang(张利伟)1, Guo-Dong Wang(王国东)1, San-Hang Ke(柯三黄)2,3 |
1 School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
2 MOE Key Labortoray of Microstructured Materials, School of Physics Science and Engineering, Tonji University, Shanghai 200092, China;
3 Beijing Computational Science Research Center, Beijing 100094, China |
|
|
|
|
Abstract Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons (Ga2S2-ZNRs) are ferromagnetic (FM) metallic with spin-polarized edge states regardless of the H-passivation, whereas the bare armchair ones (Ga2S2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga2S2-ANRs, although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga2S2 nanoclusters with stable configurations.
|
Received: 17 February 2016
Revised: 21 June 2016
Accepted manuscript online:
|
|
PACS:
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
73.20.At
|
(Surface states, band structure, electron density of states)
|
| |
73.21.Ac
|
(Multilayers)
|
| |
74.20.Pq
|
(Electronic structure calculations)
|
|
| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174220 and 11374226), the Key Scientific Research Project of the Henan Institutions of Higher Learning (Grant No. 16A140009), the Program for Innovative Research Team of Henan Polytechnic University (Grant Nos. T2015-3 and T2016-2), and the Doctoral Foundation of Henan Polytechnic University (Grant No. B2015-46). |
Corresponding Authors:
San-Hang Ke
E-mail: shke@tongji.edu.cn
|
Cite this article:
Bao-Ji Wang(王宝基), Xiao-Hua Li(李晓华), Li-Wei Zhang(张利伟), Guo-Dong Wang(王国东), San-Hang Ke(柯三黄) Electronic structures and edge effects of Ga2S2 nanoribbons 2016 Chin. Phys. B 25 107101
|
| [1] |
Nakada K, Fujita M, Dresselhaus G and Dresselhaus M S 1996 Phys. Rev. B 54 17954
|
| [2] |
Zhao H, Min K and Aluru N R 2009 Plasmonics 9 3012
|
| [3] |
Li J, Yang S Y and Li S S 2015 Chin. Phys. Lett. 32 077102
|
| [4] |
Son Y W, Cohen M L and Louie S G 2006 Phys. Rev. Lett. 97 216803
|
| [5] |
Okada S and Oshiyama A 2001 Phys. Rev. Lett. 87 146803
|
| [6] |
Son Y W, Cohen M L and Loui S G 2006 nature 444 347
|
| [7] |
Xu M S, Liang T, Shi M M and Chen H Z 2013 Chem. Rev. 113 3766
|
| [8] |
Tang Q, Zhou Z and Chen Z F 2015 WIREs Comput Mol Sci 5 360
|
| [9] |
Chen F, Chen Y P, Zhang M and Zhong J X 2010 Chin. Phys. B 19 086105
|
| [10] |
Nakamura J, Nitta T and Natori A 2005 Phys. Rev. B 72 205429
|
| [11] |
Du A, Smith S C and Lu G 2007 Chem. Phys. Lett. 447 181
|
| [12] |
Li Y F, Zhou Z, Zhang S B and Chen Z F 2008 J. Am. Chem. Soc. 130 16793
|
| [13] |
Ho C H and Lin S L 2006 J. Appl. Phys. 100 083508
|
| [14] |
Shen G Z, Chen D, Chen P C and Zhou C W 2009 ACS Nano 3 1115
|
| [15] |
Late D J, Liu B, Luo J, Yan A, Ramakrishna M H S S, Grayson M, Rao C N R and Dravid V P 2012 Advanced Materials 24 3549
|
| [16] |
Tang Q and Zhou Z 2013 Progress in Materials Science 111 1244
|
| [17] |
Zólyomi V, Drummond N D and Fal'ko V I 2013 Phys. Rev. B 87 195403
|
| [18] |
Wakabayashi K, Fujita M, Ajiki H and Sigrist M 1999 Phys. Rev. B 59 8271
|
| [19] |
Kresse G and Hafner J 1993 Phys. Rev. B 47 558
|
| [20] |
Blöchl P E 1994 Phys. Rev. B 50 17953
|
| [21] |
Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
|
| [22] |
Perdew J P and Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [23] |
Köhler Th, Frauenheim Th, Hajnal Z and Seifert G 2004 Phys. Rev. B 69 193403
|
| [24] |
Ataca C, Şahin H, Aktürk E and Ciraci S 2011 J. Phys. Chem. C 115 3934
|
| [25] |
Pan H and Zhang Y W 2012 J. Mater. Chem. 22 7280
|
| [26] |
Park C H and Louie S G 2008 Nano Lett. 8 2200
|
| [27] |
Cai Y Q, Zhang G and Zhang Y W 2014 J. Am. Chem. Soc. 136 6269
|
| [28] |
Sevincli H, Topsakal M and Ciraci S 2008 Phys. Rev. B 78 245402
|
| [29] |
Dwivedi A, Pandey A K and Misra N 2012 J. Comput. Methods Mol. Des. 2 68
|
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
