| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Versatile GaInO3-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics |
| Hui Du(杜慧)1,2, Shijie Liu(刘世杰)1,3, Guoling Li(李国岭)1, Liben Li(李立本)1, Xueshen Liu(刘学深)2, Bingbing Liu(刘冰冰)2,3 |
1 School of Physics and Engineering, and Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, Henan University of Science and Technology, Luoyang 471003, China;
2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
3 State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |
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Abstract Due to many remarkable physical and chemical properties, two-dimensional (2D) nanomaterials have become a hot spot in the field of condensed matter physics. In this paper, we have studied the structural, mechanical, and electronic properties of the 2D GaInO3 system by first-principles method. We find that 2D GaInO3 can exist stably at ambient condition. Molecular dynamic simulations show that GaInO3-sheet has excellent thermal stability and is stable up to 1100 K. Electronic structural calculations show that GaInO3-sheet has a band gap of 1.56 eV, which is close to the ideal band gap of solar cell materials, demonstrating great potential in future photovoltaic application. In addition, strain effect studies show that the GaInO3-sheet structure always exhibits a direct band gap under biaxial compressive strain, and as the biaxial compressive strain increases, the band gap gradually decreases until it is converted into metal. While biaxial tensile strain can cause the 2D material to transform from a direct band gap semiconductor into an indirect band gap semiconductor, and even to metal. Our research expands the application of the GaInO3 system, which may have potential application value in electronic devices and solar energy.
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Received: 29 August 2018
Revised: 31 October 2018
Accepted manuscript online:
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PACS:
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61.46.-w
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(Structure of nanoscale materials)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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61.82.Fk
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(Semiconductors)
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62.23.Kn
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(Nanosheets)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11847094, 61764001, and U1404212), the Cheung Kong Scholars Programme of China, the Program of Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT1132), and Open Project of State Key Laboratory of Superhard Materials (Jilin University), China (Grant No. 201703).We acknowledge the use of computing facilities at the High Performance Computing Center of Jilin University. |
Corresponding Authors:
Guoling Li, Xueshen Liu, Bingbing Liu
E-mail: liguoling@dicp.ac.cn;liuxs@jlu.edu.cn;liubb@jlu.edu.cn
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Cite this article:
Hui Du(杜慧), Shijie Liu(刘世杰), Guoling Li(李国岭), Liben Li(李立本), Xueshen Liu(刘学深), Bingbing Liu(刘冰冰) Versatile GaInO3-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics 2019 Chin. Phys. B 28 016105
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| [1] |
Zhang H J, Li Y F, Hou J H, Tu K X and Chen Z F 2016 J. Am. Chem. Soc. 138 5644
|
| [2] |
Wirth-Lima A J, Silva M G and Sombra A S B 2018 Chin. Phys. B 27 023201
|
| [3] |
Lei J H, Wang X F and Lin J G 2017 Chin. Phys. B 26 127101
|
| [4] |
Li L k, Yu Y J, Ye G J, Ge Q Q, Ou X D, Wu H, Feng D L, Chen X H and Zhang Y B 2014 Nat. Nanotechnol. 9 372
|
| [5] |
Zhang Q, Zhang H and Cheng X L 2018 Chin. Phys. B 27 027301
|
| [6] |
Wan W H, Liu C, Xiao W D and Yao Y G 2017 Appl. Phys. Lett. 111 132904
|
| [7] |
Cocemasov A I, Isacova C I and Nika D L 2018 Chin. Phys. B 27 056301
|
| [8] |
Chen S and Shi G Q 2017 Advanced Mater. 29 1605448
|
| [9] |
Hong J H, Jin C H, Yuan J and Zhang Z 2017 Advanced Mater. 29 1606434
|
| [10] |
Kong X K, Liu Q C, Zhang C L, Peng Z M and Chen Q W 2017 Chem. Soc. Rev. 46 2127
|
| [11] |
Hu G, Huang J Q, Wang Y N, Yang T, Dong B J, Wang J Z, Zhao B, Ali S and Zhang Z D 2018 Chin. Phys. B 27 086301
|
| [12] |
Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
|
| [13] |
Xia F N, Farmer D B, Lin Y M and Avouris P 2010 Nano Lett. 10 715
|
| [14] |
Cava R J, Phillips J M, Kwo J, Thomas G A, van Dover R B, Carter S A, Krajewski J J, Peck W F, Marshall J H and Rapkine D H 1994 Appl. Phys. Lett. 64 2071
|
| [15] |
Patzke G and Binnewies M 2000 Solid State Sci. 2 689
|
| [16] |
Minami T 2000 MRS Bull. 25 38
|
| [17] |
Tomm Y, Reiche P, Klimm D and Fukuda T 2000 J. Cryst. Growth 220 510
|
| [18] |
Banerjee A N and Chattopadhyay K K 2005 Prog. Cryst. Growth Characterization Mater. 50 52
|
| [19] |
Peelaers H, Steiauf D, Varley J B, Janotti A and Van de Walle C G 2015 Phys. Rev. B 92 085206
|
| [20] |
Li G L, Zhang F B, Cui Y T, Oji H, Son J Y and Guo Q X 2015 Appl. Phys. Lett. 107 022109
|
| [21] |
Rusakov D A, Belik A A, Kamba S, Savinov M, Nuzhnyy D, Kolodiazhnyi T, Yamaura K, Takayama-Muromachi E, Borodavka F and Kroupa J 2011 Inorg. Chem. 50 3559
|
| [22] |
Wang V, Xiao W, Ma D M, Liu R J and Yang C M 2014 J. Appl. Phys. 115 043708
|
| [23] |
Shannon R D, Prewitt C T 1968 J. Inorg. Nucl. Chem. 30 1389
|
| [24] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
| [25] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [26] |
Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
|
| [27] |
Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
|
| [28] |
Naguib M, Kurtoglu M, Presser V, Lu J, Niu J J, Heon M, Hultman L, Gogotsi Y and Barsoum M W 2011 Advanced Mater. 23 4248
|
| [29] |
Zhang S H, Zhou J, Wang Q, Chen X S, Kawazoe Y and Jena P 2015 Proc. Natl. Academy Sci. 112 2372
|
| [30] |
Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S 2012 Nat. Nanotechnol. 7 699
|
| [31] |
Liu S J, Du H, Li G L, Li L B, Shi X Q and Liu B B 2018 Phys. Chem. Chem. Phys. 20 20615
|
| [32] |
Liu S J, Liu B, Shi X H, Lv J Y, Niu S F, Yao M G, Li Q J, Liu R, Cui T and Liu B B 2017 Sci. Rep. 7 2404
|
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