| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
A novel two-dimensional SiO sheet with high-stability, strain tunable electronic structure, and excellent mechanical properties |
| Shijie Liu(刘世杰)1,2,† and Hui Du(杜慧)1,‡ |
1 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China;
2 State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |
|
|
|
|
Abstract Using the structure search of particle swarm optimization (PSO) algorithm combined with density functional theory (DFT), we conduct a systematic two-dimensional (2D) material research on the SiO and discover a P2 monolayer structure. The phonon spectrum shows that the 2D P2 is dynamic-stable under ambient pressure. Molecular dynamics simulations show that 2D P2 can still exist stably at a high temperature of 1000 K, indicating that 2D P2 has application potential in high-temperature environments. The intrinsic 2D P2 structure has a quasi-direct band gap of 3.2 eV. The 2D P2 structure can be transformed into a direct band gap semiconductor by appropriate strain, and the band gap can be adjusted to the ideal band gap of 1.2 eV-1.6 eV for photovoltaic materials. These unique properties of the 2D P2 structure make it expected to have potential applications in nanomechanics and nanoelectronics.
|
Received: 29 January 2021
Revised: 26 March 2021
Accepted manuscript online: 30 March 2021
|
|
PACS:
|
61.46.-w
|
(Structure of nanoscale materials)
|
| |
61.50.Ah
|
(Theory of crystal structure, crystal symmetry; calculations and modeling)
|
|
| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12004102 and 11847094), the China Postdoctoral Science Foundation (Grant No. 2020M670836), and the Open Project of State Key Laboratory of Superhard Materials in Jilin University (Grant No. 201703). |
Corresponding Authors:
Shijie Liu, Hui Du
E-mail: liusj0228@163.com;duhui0207@163.com
|
Cite this article:
Shijie Liu(刘世杰) and Hui Du(杜慧) A novel two-dimensional SiO sheet with high-stability, strain tunable electronic structure, and excellent mechanical properties 2021 Chin. Phys. B 30 076104
|
[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V and Firsov A A 2005 Nature 438 197
[2] Mak K F, Lee C, Hone J, Shan J and Heinz T F 2010 Phys. Rev. Lett. 105 136805
[3] Sarikurt S, Kadioglu Y, Ersan F, Vatansever E, Aktürk O ü, Yüksel Y, Akinci ü and Aktürk E 2018 Phys. Chem. Chem. Phys. 20 997
[4] Zhou X F, Dong X, Oganov A R, Zhu Q, Tian Y J and Wang H T 2014 Phys. Rev. Lett. 112 085502
[5] Dong L, Wang A W, Li E, Wang Q, Li G, Huan Q and Gao H J 2019 Chin. Phys. Lett. 36 028102
[6] Gu Y Y, Wang Y F, Xia J and Meng X M 2020 Chin. Phys. Lett. 37 048101
[7] Liu P F, Wu Y, Bo T, Hou L, Xu J P, Zhang H J and Wang B T 2018 Phys. Chem. Chem. Phys. 20 732
[8] Zhang L Z, Wang Z F, Du S X, Gao H J and Liu F 2014 Phys. Rev. B 90 161402
[9] Jiao Y, Ma F, Bell J, Bilic A and Du A 2016 Angew. Chem. 128 10448
[10] Du H, Li G, Chen J, Lv Z, Chen Y and Liu S 2020 Phys. Chem. Chem. Phys. 22 20107
[11] Song L L, Zhang L Z, Guan Y R, Lu J C, Yan C X and Cai J M 2019 Chin. Phys. B 28 037101
[12] Cai X, Chen Y, Sun B, Chen J, Wang H, Ni Y, Tao L, Wang H, Zhu S, Li X, Wang Y, Lv J, Feng X, Redfern S A T and Chen Z 2019 Nanoscale 11 8260
[13] Wang X G, Xia B Y, Gou J, Cheng P, Xu Y, Chen L and Wu K H 2020 Chin. Phys. Lett. 37 066802
[14] Liu H, Sun J T, Song C C, Huang H Q, Liu F and Meng S 2020 Chin. Phys. Lett. 37 067101
[15] Zhao Y H, Liu B, Yang J L, He J and Jiang J 2020 Chin. Phys. Lett. 37 088501
[16] Li J M, Yao Y K, Sun L H, Shan X Y, Wang C and Lu X H 2019 Chin. Phys. Lett. 36 048201
[17] Du H, Liu S J, Li G L, Li L B, Liu X S and Liu B B 2019 Chin. Phys. B 28 016105
[18] Zhang S H, Zhou J, Wang Q, Chen X S, Kawazoe Y and Jena P 2015 Proc. Natl. Acad. Sci. USA 112 2372
[19] Zhang S L, Yan Z, Li Y F, Chen Z F and Zeng H B 2015 Angew. Chem. Int. Ed. 54 3112
[20] Gao Z B, Dong X, Li N B and Ren J 2017 Nano Lett. 17 772
[21] Liu S, Du H, Li G, Li L, Shi X and Liu B 2018 Phys. Chem. Chem. Phys. 20 20615
[22] Zhang M, Gao G, Kutana A, Wang Y, Zou X, Tse J S, Yakobson B I, Li H, Liu H and Ma Y 2015 Nanoscale 7 12023
[23] Kazmerski L L 2006 J. Electron Spectrosc. Relat. Phenom. 150 105
[24] Gao B, Gao P, Lu S, Lv J, Wang Y and Ma Y 2019 Sci. Bull. 64 301
[25] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[26] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[27] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[28] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[29] Blochl P E 1994 Phys. Rev. B 50 17953
[30] Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
[31] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[32] Kim D Y, Stefanoski S, Kurakevych O O and Strobel T A 2015 Nat. Mater. 14 169
[33] Liu S, Liu B, Shi X, Lv J, Niu S, Yao M, Li Q, Liu R, Cui T and Liu B 2017 Sci. Rep. 7 2404
[34] Feng J, Qian X, Huang C W and Li J 2012 Nat. Photon. 6 866
[35] Plechinger G, Castellanos-Gomez A, Buscema M, Van Der Zant H S, Steele G A, Kuc A, Heine T, Schüller C and Korn T 2015 2D Mater. 2 015006
[36] Fan P, Qian G J, Wang D F, Li E, Wang Q, Chen H, Lin X and Gao H J 2021 Chin. Phys. B 30 018105
[37] He Y F, Wang L X, Xiao Z X, Lv Y W, Liao L and Jiang C Z 2020 Chin. Phys. Lett. 37 088502
[38] Zhang S, Song Y, Li H, Li J M, Qian K, Liu C, Wang J O, Qian T, Zhang Y Y, Lu J C, Ding H, Lin X, Pan J B, Du S X and Gao H J 2020 Chin. Phys. Lett. 37 068103
[39] Zha X H, Zhou J, Luo K, Lang J J, Huang Q, Zhou X B, Francisco J S, He J and Du S Y 2017 J. Phys.: Condens. Matter 29 165701 |
| 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
|
|
|
