Versatile GaInO3-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics

doi:10.1088/1674-1056/28/1/016105

中国物理B ›› 2019, Vol. 28 ›› Issue (1): 16105-016105.doi: 10.1088/1674-1056/28/1/016105

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Versatile GaInO₃-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics

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)

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

收稿日期:2018-08-29 修回日期:2018-10-31 发布日期:2019-01-25
通讯作者: Guoling Li, Xueshen Liu, Bingbing Liu E-mail:liguoling@dicp.ac.cn;liuxs@jlu.edu.cn;liubb@jlu.edu.cn
基金资助:
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.

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

Received:2018-08-29 Revised:2018-10-31 Published:2019-01-25
Contact: Guoling Li, Xueshen Liu, Bingbing Liu E-mail:liguoling@dicp.ac.cn;liuxs@jlu.edu.cn;liubb@jlu.edu.cn
Supported by:
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.

摘要/Abstract

摘要：

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.

关键词: two-dimensional (2D) material, GaInO₃-sheet, first-principles method, strain effect

Abstract:

Key words: two-dimensional (2D) material, GaInO₃-sheet, first-principles method, strain effect

中图分类号: (Structure of nanoscale materials)

61.46.-w

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 61.82.Fk (Semiconductors) 62.23.Kn (Nanosheets)

杜慧, 刘世杰, 李国岭, 李立本, 刘学深, 刘冰冰. Versatile GaInO₃-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics[J]. 中国物理B, 2019, 28(1): 16105-016105.

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[J]. Chin. Phys. B, 2019, 28(1): 16105-016105.

参考文献 32

[1]	Zhang H J, Li Y F, Hou J H, Tu K X and Chen Z F 2016 J. Am. Chem. Soc. 138 5644 doi: 10.1021/jacs.6b01769
[2]	Wirth-Lima A J, Silva M G and Sombra A S B 2018 Chin. Phys. B 27 023201 doi: 10.1088/1674-1056/27/2/023201
[3]	Lei J H, Wang X F and Lin J G 2017 Chin. Phys. B 26 127101 doi: 10.1088/1674-1056/26/12/127101
[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 doi: 10.1038/nnano.2014.35
[5]	Zhang Q, Zhang H and Cheng X L 2018 Chin. Phys. B 27 027301 doi: 10.1088/1674-1056/27/2/027301
[6]	Wan W H, Liu C, Xiao W D and Yao Y G 2017 Appl. Phys. Lett. 111 132904 doi: 10.1063/1.4996171
[7]	Cocemasov A I, Isacova C I and Nika D L 2018 Chin. Phys. B 27 056301 doi: 10.1088/1674-1056/27/5/056301
[8]	Chen S and Shi G Q 2017 Advanced Mater. 29 1605448 doi: 10.1002/adma.201605448
[9]	Hong J H, Jin C H, Yuan J and Zhang Z 2017 Advanced Mater. 29 1606434 doi: 10.1002/adma.201606434
[10]	Kong X K, Liu Q C, Zhang C L, Peng Z M and Chen Q W 2017 Chem. Soc. Rev. 46 2127 doi: 10.1039/C6CS00937A
[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 doi: 10.1088/1674-1056/27/8/086301
[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 doi: 10.1126/science.1102896
[13]	Xia F N, Farmer D B, Lin Y M and Avouris P 2010 Nano Lett. 10 715 doi: 10.1021/nl9039636
[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 doi: 10.1063/1.111686
[15]	Patzke G and Binnewies M 2000 Solid State Sci. 2 689 doi: 10.1016/S1293-2558(00)01072-4
[16]	Minami T 2000 MRS Bull. 25 38
[17]	Tomm Y, Reiche P, Klimm D and Fukuda T 2000 J. Cryst. Growth 220 510 doi: 10.1016/S0022-0248(00)00851-4
[18]	Banerjee A N and Chattopadhyay K K 2005 Prog. Cryst. Growth Characterization Mater. 50 52 doi: 10.1016/j.pcrysgrow.2005.10.001
[19]	Peelaers H, Steiauf D, Varley J B, Janotti A and Van de Walle C G 2015 Phys. Rev. B 92 085206 doi: 10.1103/PhysRevB.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 doi: 10.1063/1.4926919
[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 doi: 10.1021/ic102477c
[22]	Wang V, Xiao W, Ma D M, Liu R J and Yang C M 2014 J. Appl. Phys. 115 043708 doi: 10.1063/1.4863210
[23]	Shannon R D, Prewitt C T 1968 J. Inorg. Nucl. Chem. 30 1389 doi: 10.1016/0022-1902(68)80277-5
[24]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 doi: 10.1103/PhysRevB.54.11169
[25]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[26]	Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207 doi: 10.1063/1.1564060
[27]	Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106 doi: 10.1103/PhysRevB.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 doi: 10.1002/adma.201102306
[29]	Zhang S H, Zhou J, Wang Q, Chen X S, Kawazoe Y and Jena P 2015 Proc. Natl. Academy Sci. 112 2372 doi: 10.1073/pnas.1416591112
[30]	Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S 2012 Nat. Nanotechnol. 7 699 doi: 10.1038/nnano.2012.193
[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 doi: 10.1039/C8CP02742K
[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 doi: 10.1038/s41598-017-02011-9

Versatile GaInO₃-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics

Versatile GaInO₃-sheet with strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 32

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Ruijie Wang(王瑞洁), Qilong Cui(崔其龙), Wen Zhu(朱文), Yijie Niu(牛艺杰), Zhanfeng Liu(刘站锋), Lei Zhang(张雷), Xiaojun Wu(武晓君), Shuangming Chen(陈双明), and Li Song(宋礼). In-plane optical anisotropy of two-dimensional VOCl single crystal with weak interlayer interaction[J]. 中国物理B, 2022, 31(9): 96802-096802.
[2]	Liuhua Xie(谢刘桦), Hongkuan Yuan(袁宏宽), and Ruizhi Qiu(邱睿智). Effect of strain on charge density wave order in α-U[J]. 中国物理B, 2022, 31(6): 67103-067103.
[3]	Yiming Zhang(张一鸣), Jing Liu(刘景), Chun Li(李春), Wei Jin(金蔚), Georgios Lefkidis, and Wolfgang Hübner. Strain-modulated ultrafast magneto-optic dynamics of graphene nanoflakes decorated with transition-metal atoms[J]. 中国物理B, 2021, 30(9): 97702-097702.
[4]	Zhaohui Cheng(程朝晖), Bin Lei(雷彬), Xigang Luo(罗习刚), Jianjun Ying(应剑俊), Zhenyu Wang(王震宇), Tao Wu(吴涛), and Xianhui Chen(陈仙辉). Revealing the A_1g-type strain effect on superconductivity and nematicity in FeSe thin flake[J]. 中国物理B, 2021, 30(9): 97403-097403.
[5]	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[J]. 中国物理B, 2021, 30(7): 76104-076104.
[6]	刘婧, 马亚强, 戴雅薇, 陈炀, 李依, 唐亚楠, 戴宪起. Electronic properties of size-dependent MoTe₂/WTe₂ heterostructure[J]. 中国物理B, 2019, 28(10): 107101-107101.
[7]	Alexandr I. Cocemasov, Calina I. Isacova, Denis L. Nika. Thermal transport in semiconductor nanostructures, graphene, and related two-dimensional materials[J]. 中国物理B, 2018, 27(5): 56301-056301.
[8]	张琴, 张红, 程新路. Highly stable two-dimensional graphene oxide: Electronic properties of its periodic structure and optical properties of its nanostructures[J]. 中国物理B, 2018, 27(2): 27301-027301.
[9]	王聪聪, 刘学胜, 王智勇, 赵明, 何欢, 邹吉跃. Electronic, optical property and carrier mobility of graphene, black phosphorus, and molybdenum disulfide based on the first principles[J]. 中国物理B, 2018, 27(11): 118106-118106.
[10]	刘祿昌. Electronic structure of silicene[J]. 中国物理B, 2015, 24(8): 87309-087309.
[11]	栾桂苹, 张沛然, 焦娜, 孙立忠. Tunneling magnetoresistance based on a Cr/graphene/Cr magnetotunnel junction[J]. 中国物理B, 2015, 24(11): 117201-117201.
[12]	汤可嵚, 钟克华, 程燕铭, 黄志高. Effect of Gd doping on the magnetism and work function of Fe_1-xGd_x/Fe (001)[J]. 中国物理B, 2014, 23(5): 56301-056301.
[13]	宋驰, 李冬冬, 许依春, 潘必才, 刘长松, 王志光. Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study[J]. 中国物理B, 2014, 23(5): 56801-056801.
[14]	王欣然, 施毅, 张荣. Field-effect transistors based on two-dimensional materials for logic applications[J]. 中国物理B, 2013, 22(9): 98505-098505.
[15]	何满潮, 方志杰, 张平. Atomic and electronic structures of montmorillonite in soft rock[J]. 中国物理B, 2009, 18(7): 2933-2937.