Penta-P<sub>2</sub>X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction

doi:10.1007/s11467-018-0758-2

Front. Phys.

2018, Vol. 13

Issue (3) : 138102 https://doi.org/10.1007/s11467-018-0758-2

RESEARCH ARTICLE

Penta-P₂X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction

Mosayeb Naseri¹(

), Shiru Lin², Jaafar Jalilian³, Jinxing Gu², Zhongfang Chen²(

)

¹. Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
². Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA
³. Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

Download: PDF(6804 KB)
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

Abstract

By means of density functional theory computations, we predicted two novel two-dimensional (2D) nanomaterials, namely P₂X (X=C, Si) monolayers with pentagonal configurations. Their structures, stabilities, intrinsic electronic, and optical properties as well as the effect of external strain to the electronic properties have been systematically examined. Our computations showed that these P₂C and P₂Si monolayers have rather high thermodynamic, kinetic, and thermal stabilities, and are indirect semiconductors with wide bandgaps (2.76 eV and 2.69 eV, respectively) which can be tuned by an external strain. These monolayers exhibit high absorptions in the UV region, but behave as almost transparent layers for visible light in the electromagnetic spectrum. Their high stabilities and exceptional electronic and optical properties suggest them as promising candidates for future applications in UV-light shielding and antireflection layers in solar cells.

Keywords 2D materials density functional calculations wide bandgap semiconductors

Corresponding Author(s): Mosayeb Naseri,Zhongfang Chen

Issue Date: 23 April 2018

Cite this article:

Mosayeb Naseri,Shiru Lin,Jaafar Jalilian, et al. Penta-P₂X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction[J]. Front. Phys. , 2018, 13(3): 138102.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-018-0758-2
https://academic.hep.com.cn/fop/EN/Y2018/V13/I3/138102

1	K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Electric field effect in atomically thin carbon films, Science 306(5696), 666 (2004) https://doi.org/10.1126/science.1102896
2	Q. Tang and Z. Zhou, Graphene-analogous lowdimensional materials, Prog. Mater. Sci. 58(8), 1244 (2013) https://doi.org/10.1016/j.pmatsci.2013.04.003
3	J. J. Zhao, H. S.Liu, Z. M. Yu, R. G. Quhe, S. Zhou, Y. Y. Wang, C. C. Liu, H. X. Zhong, N. N. Han, J. Lu, Y. G. Yao, and K. H. Wu, Rise of silicene: A competitive 2D material, Prog. Mater. Sci. 83, 24 (2016) https://doi.org/10.1016/j.pmatsci.2016.04.001
4	K. S. Novoselov, A. Mishchenko, A. Carvalho, and A. H. Castro Neto, 2D materials and van der Waals heterostructures, Science 353(6298), aac9439 (2016) https://doi.org/10.1126/science.aac9439
5	S. Balendhran, S. Walia, H. Nili, S. Sriram, and M. Bhaskaran, Elemental analogues of graphene: Silicene, germanene, stanene, and phosphorene, Small 11(6), 640 (2015) https://doi.org/10.1002/smll.201402041
6	M. Xu, T. Liang, M. Shi, and H. Chen, Graphenelike two-dimensional materials, Chem. Rev. 113(5), 3766 (2013) https://doi.org/10.1021/cr300263a
7	S. Z. Butler, S. M. Hollen, L. Cao, Y. Cui, J. A. Gupta, H. R. Gutierrez, T. F. Heinz, S. S. Hong, J. Huang, A. F. Ismach, E. Johnston-Halperin, M. Kuno, V. V. Plashnitsa, R. D. Robinson, R. S. Ruoff, S. Salahuddin, J. Shan, L. Shi, M. G. Spencer, M. Terrones, W. Windl, and J. E. Goldberger, Progress, challenges, and opportunities in two-dimensional materials beyond graphene, ACS Nano 7(4), 2898 (2013) https://doi.org/10.1021/nn400280c
8	A. Molle, J. Goldberger, M. Houssa, Y. Xu, S. C. Zhang, and D. Akinwande, Buckled two-dimensional Xene sheets, Nat. Mater. 16(2), 163 (2017) https://doi.org/10.1038/nmat4802
9	G. G. Guzmán-Verri and L. C. Lew Yan Voon, Electronic structure of silicon-based nanostructures, Phys. Rev. B 76(7), 075131 (2007) https://doi.org/10.1103/PhysRevB.76.075131
10	X. Yu, S. Zhang, H. Zeng, and Q. J. Wang, Lateral black phosphorene P–N junctions formed via chemical doping for high performance near-infrared photodetector, Nano Energy 25, 34 (2016) https://doi.org/10.1016/j.nanoen.2016.04.030
11	M. Xie, S. Zhang, B. Cai, Y. Huang, Y. Zou, B. Guo, Y. Gu, and H. Zeng, A promising two-dimensional solar cell donor: Black arsenic–phosphorus monolayer with 1.54 eV direct bandgap and mobility exceeding 14000 cm2·V−1·s−1, Nano Energy 28, 433 (2016) https://doi.org/10.1016/j.nanoen.2016.08.058
12	J. Yang, Y. L. Jiang, L. J. Li, E. Muhire, and M. Z. Gao, High-performance photodetectors and enhanced photocatalysts of two-dimensional TiO2 nanosheets under UV light excitation, Nanoscale 8(15), 8170 (2016) https://doi.org/10.1039/C5NR09248E
13	P. K. Kanaujia, and G. V. Prakash, Laser-induced microstructuring of two-dimensional layered inorganic– organic perovskites, Phys. Chem. Chem. Phys. 18(14), 9666 (2016) https://doi.org/10.1039/C6CP00357E
14	G. Qin, Z. Qin, W. Z. Fang, L. C. Zhang, S. Y. Yue, Q. B. Yan, M. Hu, and G. Su, Diverse anisotropy of phonon transport in two-dimensional group Iv–Vi compounds: A comparative study, Nanoscale 8(21), 11306 (2016) https://doi.org/10.1039/C6NR01349J
15	Y. Yang, S. Umrao, S. Lai, and S. Lee, Large-area highly conductive transparent two-dimensional Ti2CTx film, J. Phys. Chem. Lett. 8(4), 859 (2017) https://doi.org/10.1021/acs.jpclett.6b03064
16	Z. Tan, Y. Wu, H. Hong, J. Yin, J. Zhang, L. Lin, M. Wang, X. Sun, L. Sun, Y. Huang, K. Liu, Z. Liu, and H. Peng, Two-dimensional (C4H9NH3)2PbBr4 perovskite crystals for high-performance photodetector, J. Am. Chem. Soc. 138(51), 16612 (2016) https://doi.org/10.1021/jacs.6b11683
17	D. Yin, J. Feng, N. R. Jiang, R. Ma, Y. F. Liu, and H. B. Sun, Two-dimensional stretchable organic lightemitting devices with high efficiency, ACS Appl. Mater. Interfaces 8(45), 31166 (2016) https://doi.org/10.1021/acsami.6b10328
18	Y. Jing, X. Zhang, and Z. Zhou, Phosphorene: What can we know from computations? Wiley Interdiscip. Rev.: Comput. Mol. Sci. 6(1), 5 (2016) https://doi.org/10.1002/wcms.1234
19	S. Zhang, M. Xie, F. Li, Z. Yan, Y. Li, E. Kan, W. Liu, Z. Chen, and H. Zeng, Semiconducting group 15 monolayers: A broad range of band gaps and high carrier mobilities, Angew. Chem. Int. Ed. 55(5), 1666 (2016) https://doi.org/10.1002/anie.201507568
20	L. Chen, C. C. Liu, B. Feng, X. He, P. Cheng, Z. Ding, S. Meng, Y. Yao, and K. Wu, Evidence for Dirac fermions in a honeycomb lattice based on silicon, Phys. Rev. Lett. 109(5), 056804 (2012) https://doi.org/10.1103/PhysRevLett.109.056804
21	K. Shehzad, Y. Xu, C. Gao, and X. Duan, Threedimensional macro-structures of two-dimensional nanomaterials, Chem. Soc. Rev. 45(20), 5541 (2016) https://doi.org/10.1039/C6CS00218H
22	P. Z. Tang, P. C. Chen, W. D. Cao, H. Q. Huang, S. Cahangirov, L. D. Xian, Y. Xu, S. C. Zhang, W. H. Duan, and A. Rubio, Stable two-dimensional dumbbell stanene: A quantum spin Hall insulator, Phys. Rev. B 90(12), 121408 (2014) https://doi.org/10.1103/PhysRevB.90.121408
23	S. Rachel and M. Ezawa, Giant magnetoresistance and perfect spin filter in silicene, germanene, and stanene, Phys. Rev. B 89(19), 195303 (2014) https://doi.org/10.1103/PhysRevB.89.195303
24	Q. Tang, Z. Zhou, and Z. Chen, Innovation and discovery of graphene-like materials via density-functional theory computations, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 5(5), 360 (2015) https://doi.org/10.1002/wcms.1224
25	X. Zhang, Z. Zhang, X. Zhao, D. Wu, and Z. Zhou, MnBx monolayers with quasi-planar hypercoordinate Mn atoms and unique magnetic and mechanical properties, FlatChem 4, 42 (2017) https://doi.org/10.1016/j.flatc.2017.07.005
26	L. Li, S. Z. Lu, J. Pan, Z. Qin, Y. Q. Wang, Y. Wang, G. Y. Cao, S. Du, and H. J. Gao, Buckled germanene formation on Pt(111), Adv. Mater. 26(28), 4820 (2014) https://doi.org/10.1002/adma.201400909
27	F. F. Zhu, W. J. Chen, Y. Xu, C. L. Gao, D. D. Guan, C. H. Liu, D. Qian, S. C. Zhang, and J. F. Jia, Epitaxial growth of two-dimensional stanene, Nat. Mater. 14(10), 1020 (2015) https://doi.org/10.1038/nmat4384
28	H. S. Tsai, S. W. Wang, C. H. Hsiao, C. W. Chen, H. Ouyang, Y. L. Chueh, H. C. Kuo, and J. H. Liang, Direct synthesis and practical bandgap estimation of multilayer arsenene nanoribbons, Chem. Mater. 28(2), 425 (2016) https://doi.org/10.1021/acs.chemmater.5b04949
29	H. S. Tsai, C. W. Chen, C. H. Hsiao, H. Ouyang, and J. H. Liang, The advent of multilayer antimonene nanoribbons with room temperature orange light emission, Chem. Commun. 52(54), 8409 (2016) https://doi.org/10.1039/C6CC02778D
30	J. Ji, X. Song, J. Liu, Z. Yan, C. Huo, S. Zhang, M. Su, L. Liao, W. Wang, Z. Ni, Y. Hao, and H. Zeng, Two-dimensional antimonene single crystals grown by van Der Waals epitaxy, Nat. Commun. 7, 13352 (2016) https://doi.org/10.1038/ncomms13352
31	S. Zhang, J. Zhou, Q. Wang, X. Chen, Y. Kawazoe, and P. Jena, Penta-graphene: A new carbon allotrope, Proc. Natl. Acad. Sci. USA 112(8), 2372 (2015) https://doi.org/10.1073/pnas.1416591112
32	A. Lopez-Bezanilla, and P. B. Littlewood, S–P-band inversion in a novel two-dimensional material,J. Phys. Chem. C 119(33), 19469 (2015) https://doi.org/10.1021/acs.jpcc.5b04726
33	S. Zhang, J. Zhou, Q. Wang, and P. Jena, Beyond graphitic carbon nitride: Nitrogen-rich penta-CN2 sheet, J. Phys. Chem. C 120(7), 3993 (2016) https://doi.org/10.1021/acs.jpcc.5b12510
34	F. Li, K. Tu, H. Zhang, and Z. Chen, Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain: A computational investigation, Phys. Chem. Chem. Phys. 17(37), 24151 (2015) https://doi.org/10.1039/C5CP03885E
35	H. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tománek, and P. D. Ye, Phosphorene: An unexplored 2D semiconductor with a high hole mobility, ACS Nano 8(4), 4033 (2014) https://doi.org/10.1021/nn501226z
36	L. Li, Y. Yu, G. J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X. H. Chen, and Y. Zhang, Black phosphorus field-effect transistors, Nat. Nanotechnol. 9(5), 372 (2014) https://doi.org/10.1038/nnano.2014.35
37	R. W. Keyes, The electrical properties of black phosphorus, Phys. Rev. 92(3), 580 (1953) https://doi.org/10.1103/PhysRev.92.580
38	Y. Takao, H. Asahina, and A. Morita, Electronic structure of black phosphorus in tight binding approach,J. Phys. Soc. Jpn. 50(10), 3362 (1981) https://doi.org/10.1143/JPSJ.50.3362
39	D. Warschauer, Electrical and optical properties of crystalline black phosphorus, J. Appl. Phys. 34(7), 1853 (1963) https://doi.org/10.1063/1.1729699
40	S. Narita, Y. Akahama, Y. Tsukiyama, K. Muro, S. Mori, S. Endo, M. Taniguchi, M. Seki, S. Suga, A. Mikuni, and H. Kanzaki, Electrical and optical properties of black phosphorus single crystals, Physica B+ C117–118, 422 (1983) https://doi.org/10.1016/0378-4363(83)90547-8
41	Y. Maruyama, S. Suzuki, K. Kobayashi, and S. Tanuma, Synthesis and some properties of black phosphorus single crystals, Physica B+ C 105(1–3), 99 (1981) https://doi.org/10.1016/0378-4363(81)90223-0
42	S. Zhang, Z. Yan, Y. Li, Z. Chen, and H. Zeng, Atomically thin arsenene and antimonene: Semimetalsemiconductor and indirect-direct band-gap transitions, Angew. Chem. Int. Ed. 54(10), 3112 (2015) https://doi.org/10.1002/anie.201411246
43	P. Ares, F. Aguilar-Galindo, D. Rodriguez-San-Miguel, D. A. Aldave, S. Diaz-Tendero, M. Alcami, F. Martin, J. Gomez-Herrero, and F. Zamora, Mechanical isolation of highly stable antimonene under ambient conditions, Adv. Mater. 28(30), 6332 (2016) https://doi.org/10.1002/adma.201602128
44	C. Gibaja, D. Rodriguez-San-Miguel, P. Ares, J. Gomez-Herrero, M. Varela, R. Gillen, J. Maultzsch, F. Hauke, A. Hirsch, G. Abellan, and F. Zamora, Few-layer antimonene by liquid-phase exfoliation, Angew. Chem. Int. Ed. 55(46), 14345 (2016) https://doi.org/10.1002/anie.201605298
45	P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, and K. Schwarz, An augmented PlaneWave+ Local Orbitals Program for calculating crystal properties revised edition WIEN2k 13.1 (release 06/26/2013)
46	J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77(18), 3865 (1996) https://doi.org/10.1103/PhysRevLett.77.3865
47	H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13(12), 5188 (1976) https://doi.org/10.1103/PhysRevB.13.5188
48	R. Abt, C. Ambrosch-Draxl, and P. Knoll, Optical response of high temperature superconductors by full potential LAPW band structure calculations, Physica B194–196, 1451 (1994) https://doi.org/10.1016/0921-4526(94)91225-4
49	X. Gonze and C. Lee, Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, Phys. Rev. B 55(16), 10355 (1997) https://doi.org/10.1103/PhysRevB.55.10355
50	P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, et al., Quantum espresso: A modular and opensource software project for quantum simulations of materials, J. Phys.: Condens. Matter 21(39), 395502 (2009) https://doi.org/10.1088/0953-8984/21/39/395502
51	N. Troullier and J. L. Martins, Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B 43(3), 1993 (1991) https://doi.org/10.1103/PhysRevB.43.1993
52	B. Delley, An all-electron numerical-method for solving the local density functional for polyatomic-molecules, J. Chem. Phys. 92(1), 508 (1990) https://doi.org/10.1063/1.458452
53	B. Delley, From molecules to solids with the Dmol3 approach, J. Chem. Phys. 113(18), 7756 (2000) https://doi.org/10.1063/1.1316015
54	G. J. Martyna, M. L. Klein, and M. Tuckerman, Nosé–Hoover chains: The canonical ensemble via continuous dynamics, J. Chem. Phys. 97(4), 2635 (1992) https://doi.org/10.1063/1.463940
55	H. Shin, S. Kang, J. Koo, H. Lee, J. Kim, and Y. Kwon, Cohesion energetics of carbon allotropes: Quantum Monte Carlo study, J. Chem. Phys. 140(11), 114702 (2014) https://doi.org/10.1063/1.4867544
56	X. L. Sheng, Q. B. Yan, F. Ye, Q. R. Zheng, and G. Su, T-carbon: A novel carbon allotrope, Phys. Rev. Lett. 106(15), 155703 (2011) https://doi.org/10.1103/PhysRevLett.106.155703
57	J. Y. Zhang, R. Wang, X. Zhu, A. Pan, C. Han, X. Li, D. Zhao, C. Ma, W. Wang, H. Su, and C. Niu, Pseudo-topotactic conversion of carbon nanotubes to Tcarbon nanowires under picosecond laser irradiation in methanol, Nat. Commun. 8(1), 683 (2017) https://doi.org/10.1038/s41467-017-00817-9
58	N. Drummond, V. Zolyomi, and V. I. Fal’ko, Electrically tunable band gap in silicene, Phys. Rev. B 85(7), 075423 (2012) https://doi.org/10.1103/PhysRevB.85.075423
59	Y. Wang, F. Li, Y. Li, and Z. Chen, Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio, Nat. Commun. 7, 11488 (2016) https://doi.org/10.1038/ncomms11488
60	G. Qin, Q. B. Yan, Z. Qin, S. Y. Yue, M. Hu, and G. Su, Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles, Phys. Chem. Chem. Phys. 17(7), 4854 (2015) https://doi.org/10.1039/C4CP04858J
61	L. F. Huang, P. L. Gong, and Z. Zeng, Phonon properties, thermal expansion, and thermomechanics of silicene and germanene, Phys. Rev. B 91(20), 205433 (2015) https://doi.org/10.1103/PhysRevB.91.205433
62	Molina-Sánchez and L. Wirtz, Phonons in single-layer and few-layer MoS2 and WS2, Phys. Rev. B 84(15), 155413 (2011) https://doi.org/10.1103/PhysRevB.84.155413
63	J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened coulomb potential, J. Chem. Phys. 118(18), 8207 (2003) https://doi.org/10.1063/1.1564060
64	H. Zhang, D. Wu, Q. Tang, L. Liu, and Z. Zhou, Zno– Gan heterostructured nanosheets for solar energy harvesting: Computational studies based on hybrid density functional theory, J. Mater. Chem. A Mater. Energy Sustain. 1(6), 2231 (2013) https://doi.org/10.1039/C2TA00706A

[1]	Ning Zhang, Jiayu Wu, Taoyuan Yu, Jiaqi Lv, He Liu, Xiping Xu. Theory, preparation, properties and catalysis application in 2D graphynes-based materials[J]. Front. Phys. , 2021, 16(2): 23201-.
[2]	Dimuthu Wijethunge, Lei Zhang, Cheng Tang, Aijun Du. Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching[J]. Front. Phys. , 2020, 15(6): 63504-.
[3]	Zhi-Yue Zheng, Yu-Hao Pan, Teng-Fei Pei, Rui Xu, Kun-Qi Xu, Le Lei, Sabir Hussain, Xiao-Jun Liu, Li-Hong Bao, Hong-Jun Gao, Wei Ji, Zhi-Hai Cheng. Local probe of the interlayer coupling strength of few-layers SnSe by contact-resonance atomic force microscopy[J]. Front. Phys. , 2020, 15(6): 63505-.
[4]	Sabir Hussain, Kunqi Xu, Shili Ye, Le Lei, Xinmeng Liu, Rui Xu, Liming Xie, Zhihai Cheng. Local electrical characterization of two-dimensional materials with functional atomic force microscopy[J]. Front. Phys. , 2019, 14(3): 33401-.
[5]	Jun Mao (毛军), Yong Wang (王勇), Zhilong Zheng (郑智龙), Dehui Deng (邓德会). The rise of two-dimensional MoS₂ for catalysis[J]. Front. Phys. , 2018, 13(4): 138118-.
[6]	Shiru Lin, Yanchao Wang, Zhongfang Chen. Two-dimensional aluminum monoxide nanosheets: A computational study[J]. Front. Phys. , 2018, 13(3): 138109-.
[7]	Zhinan Ma (马志楠), Jibin Zhuang (庄吉彬), Xu Zhang (张旭), Zhen Zhou (周震). SiP monolayers: New 2D structures of group IV-V compounds for visible-light photohydrolytic catalysts[J]. Front. Phys. , 2018, 13(3): 138104-.
[8]	P. James Schuck,Wei Bao,Nicholas J. Borys. A polarizing situation: Taking an in-plane perspective for next-generation near-field studies[J]. Front. Phys. , 2016, 11(2): 117804-.
[9]	Lei Jin-Cheng（雷进程）, Zhang Xu（张旭）, Zhou Zhen（周震）. Recent advances in MXene: Preparation, properties, and applications[J]. Front. Phys. , 2015, 10(3): 107303-.
[10]	Hong ZHANG, Xiao-dong LI, Yong-jian TANG. DFT study of dihydrogen interactions with lithium containing organic complexes C₄H_4-mLi_m and C₅H_5-mLi_m (m = 1, 2)[J]. Front. Phys. , 2011, 6(2): 231-235.

Viewed

Full text

Abstract

Cited

Shared

Discussed