Citation: Chunying Pu, Jiahui Yu, Ling Fu, Jia Wang, Houyong Yang, Dawei Zhou, Chaozheng He. Two-dimensional MgSiP₂ with anisotropic electronic properties and good performances for Na-ion batteries[J]. Chinese Chemical Letters, ;2021, 32(3): 1081-1085. doi: 10.1016/j.cclet.2020.08.042 shu

Two-dimensional MgSiP₂ with anisotropic electronic properties and good performances for Na-ion batteries

Chunying Pu ^{a, b} ,
Jiahui Yu ^{a, c} ,
Ling Fu ^{a, c} ,
Jia Wang ^{a, c} ,
Houyong Yang ^{a, c} ,
Dawei Zhou ^{b, *,} ,
Chaozheng He ^{a, c, **,}

a.
Institute of Environment and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
c.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China

^**

Received Date: 22 July 2020
Revised Date: 17 August 2020
Accepted Date: 25 August 2020
Available Online: 27 August 2020

Figures(4)

Using the global particle-swarm optimization method and density functional theory, we predict a new stable two-dimensional layered material: MgSiP₂ with a low-buckled honeycomb lattice. Our HSE06 calculation shows that MgSiP₂ is an indirect-gap semiconductor with a band-gap of 1.20 eV, closed to that of bulk silicon. More remarkably, MgSiP₂ exhibits worthwhile anisotropy along with electron and hole carrier mobility. A ultrahigh electron mobility is even up to 1.29×10⁴ cm² V^-1 s^-1, while the hole mobility is nearly zero along the a direction. The large difference of the mobility between electron and hole together with the suitable band-gap suggest that MgSiP₂ may be a good candidate for solar cell or photochemical catalysis material. Furthermore, we explore MgSiP₂ as an anode for sodium-ion batteries. Upon Na adsorption, the semiconducting MgSiP₂ transforms to a metallic state, ensuring good electrical conductivity. A maximum theoretical capacity of 1406 mAh/g, a small volume change (within 9.5%), a small diffusion barrier (~0.16 eV) and low average open-circuit voltages (~0.15 V) were found for MgSiP₂ as an anode for sodium-ion batteries. These results are helpful to deepen the understanding of MgSiP₂ as a nanoelectronic device and a potential anode for Na-ion batteries.
- First-principles calculations,
- Two-dimensional MgSiP₂,
- Anode materials,
- Sodium-ion batteries,
- Carrier mobility
1. [1]
  K.S. Novoselov, A.K. Geim, S.V. Morozov, et al., Science 306(2004) 666-669. doi: 10.1126/science.1102896
2. [2]
  L. Song, L.J. Ci, H. Lu, et al., Nano Lett. 10(2010) 3209-3215. doi: 10.1021/nl1022139
3. [3]
  M. Naguib, M. Kurtoglu, V. Presser, et al., Adv. Mater. 23(2011) 4248-4253. doi: 10.1002/adma.201102306
4. [4]
  Z. Guo, J. Zhou, L. Zhu, et al., J. Mater. Chem. A 4(2016) 11446-11452. doi: 10.1039/C6TA04414J
5. [5]
  Z. Guo, N. Miao, J. Zhou, et al., J. Mater. Chem. C 5(2017) 978-984. doi: 10.1039/C6TC04349F
6. [6]
  Q.H. Wang, K. Kalantar-Zadeh, A. Kis, et al., Nat. Nanotechnol. 7(2012) 699-712. doi: 10.1038/nnano.2012.193
7. [7]
  Q. Peng, Z. Wang, B. Sa, et al., Sci. Rep. 6(2016) 31994. doi: 10.1038/srep31994
8. [8]
  R. Fei, L. Yang, Nano Lett. 14(2014) 2884-2889. doi: 10.1021/nl500935z
9. [9]
  M. Buscema, D.J. Groenendijk, S.L. Blanter, et al., Nano Lett. 14(2014) 3347-3352. doi: 10.1021/nl5008085
10. [10]
  L. Liao, Y.C. Lin, M.Q. Bao, et al., Nature 467(2010) 305-308. doi: 10.1038/nature09405
11. [11]
  M.Y. Li, Y. Shi, C.C. Cheng, et al., Science 349(2015) 524-528. doi: 10.1126/science.aab4097
12. [12]
  Y. Wen, F. Wei, W. Zhang, et al., Chin. Chem. Lett. 31(2020) 521-524. doi: 10.1016/j.cclet.2019.04.071
13. [13]
  Y. Li, X. Wang, C.Y. Xing, et al., Chin. Chem. Lett. 30(2019) 1440-1444. doi: 10.1016/j.cclet.2019.03.014
14. [14]
  S. Ahmad, X. Guo, Chin. Chem. Lett. 29(2018) 657-663. doi: 10.1016/j.cclet.2017.08.057
15. [15]
  B. Xu, S. Qi, M. Jin, et al., Chin. Chem. Lett. 30(2019) 2053-2064. doi: 10.1016/j.cclet.2019.10.028
16. [16]
  G. Liu, J. Zhou, W. Zhao, et al., Chin. Chem. Lett. 31(2020) 1966-1969. doi: 10.1016/j.cclet.2019.12.023
17. [17]
  J. Qiao, X. Kong, Z.X. Hu, et al., Nature Commun. 5(2014) 4475. doi: 10.1038/ncomms5475
18. [18]
  H. Liu, Y. Du, Y. Deng, et al., Chem. Soc. Rev. 44(2015) 2732-2743. doi: 10.1039/C4CS00257A
19. [19]
  L. Kou, C. Chen, S.C. Smith, J. Phys. Chem. Lett. 6(2015) 2794-2805. doi: 10.1021/acs.jpclett.5b01094
20. [20]
  Y.Y. Illarionov, M. Waltl, G. Rzepa, et al., ACS Nano 10(2016) 9543-9549. doi: 10.1021/acsnano.6b04814
21. [21]
  H. Wang, X. Li, J. Sun, et al., 2D Materials 4(2017) 045020. doi: 10.1088/2053-1583/aa8abd
22. [22]
  Y. Jing, Y. Ma, Y. Li, et al., Nano Lett. 17(2017) 1833-1838. doi: 10.1021/acs.nanolett.6b05143
23. [23]
  N. Miao, B. Xu, N.C. Bristowe, et al., J. Am. Chem. Soc. 139(2017) 11125-11131. doi: 10.1021/jacs.7b05133
24. [24]
  W. Yi, X. Chen, Z. Wang, et al., J. Mater. Chem. C 7(2019) 7352-7359. doi: 10.1039/C9TC02030F
25. [25]
  B. Ghosh, S. Puri, A. Agarwal, et al., J. Phys. Chem. C 122(2018) 18185-18191. doi: 10.1021/acs.jpcc.8b06668
26. [26]
  S. Sun, F. Meng, H. Wang, et al., J. Mater. Chem. A 6(2018) 11890-11897. doi: 10.1039/C8TA02494D
27. [27]
  N. Lu, Z. Zhuo, H. Guo, et al., J. Phys. Chem. Lett. 9(2018) 1728-1733. doi: 10.1021/acs.jpclett.8b00595
28. [28]
  E. Lee, K.A. Persson, Nano Lett. 12(2012) 4624-4628. doi: 10.1021/nl3019164
29. [29]
  M. Chhowalla, H.S. Shin, G. Eda, et al., Nat. Chem. 5(2013) 263-275. doi: 10.1038/nchem.1589
30. [30]
  H.R. Jiang, Z. Lu, M.C. Wu, et al., Nano Energy 23(2016) 97-104. doi: 10.1016/j.nanoen.2016.03.013
31. [31]
  D. Rao, L. Zhang, Z. Meng, et al., J. Mater. Chem. A 5(2017) 2328-2338. doi: 10.1039/C6TA09730H
32. [32]
  J. Lin, T. Yu, F. Han, et al., WIREs Comput. Mol. Sci. (2020), doi:http://dx.doi.org/10.1002/wcms.1473. doi: 10.1002/wcms.1473
33. [33]
  S. Mukherjee, L. Kavalsky, C.V. Singh, ACS Appl. Mater. Interfaces 10(2018) 8630-8639. doi: 10.1021/acsami.7b18595
34. [34]
  X. Xie, Z. Ao, D. Su, et al., Adv. Funct. Mater. 25(2015) 1393-1403. doi: 10.1002/adfm.201404078
35. [35]
  M. Li, B. Sun, Z. Ao, et al., J. Mater. Chem. A 8(2020) 10199-10205. doi: 10.1039/D0TA01853H
36. [36]
  Z. Yan, Q. Yang, Q. Wang, et al., Chin. Chem. Lett. 31(2020) 583-588. doi: 10.1016/j.cclet.2019.11.002
37. [37]
  S. Qi, B. Xu, V. Tiong, et al., Chem. Eng. J. 379(2020) 122261. doi: 10.1016/j.cej.2019.122261
38. [38]
  B. Xu, S. Qi, P. He, et al., Chem. Asian J. 14(2019) 2925-2937. doi: 10.1002/asia.201900784
39. [39]
  X. Qian, X. Gu, M.S. Dresselhaus, et al., J. Phys. Chem. Lett. 7(2016) 4744-4750. doi: 10.1021/acs.jpclett.6b02295
40. [40]
  L. Shi, T.S. Zhao, A. Xu, et al., J. Mater. Chem. A 4(2016) 16377-16382. doi: 10.1039/C6TA06976B
41. [41]
  V.V. Kulish, O.I. Malyi, C. Persson, et al., Phys. Chem. Chem. Phys. 17(2015) 13921-13928. doi: 10.1039/C5CP01502B
42. [42]
  K.P.S.S. Hembram, H. Jung, B.C. Yeo, et al., J. Phys. Chem. C 119(2015) 15041-15046. doi: 10.1021/acs.jpcc.5b05482
43. [43]
  X. Zhang, J. Hu, Y. Cheng, et al., Nanoscale 8(2016) 15340-15347. doi: 10.1039/C6NR04186H
44. [44]
  E. Yang, H. Ji, Y. Jung, J. Phys. Chem. C 119(2015) 26374-26380. doi: 10.1021/acs.jpcc.5b09935
45. [45]
  X. Huang, Z. Zeng, H. Zhang, Chem. Soc. Rev. 42(2013) 1934-1946. doi: 10.1039/c2cs35387c
46. [46]
  M. Mortazavi, C. Wang, J. Deng, et al., J. Power Sources 268(2014) 279-286. doi: 10.1016/j.jpowsour.2014.06.049
47. [47]
  X. Lv, W. Wei, Q. Sun, et al., J. Phys. D: Appl. Phys. 50(2017) 235501. doi: 10.1088/1361-6463/aa6eca
48. [48]
  A. Samad, Y.H. Shin, ACS Appl. Mater. Interfaces 9(2017) 29942-29949. doi: 10.1021/acsami.7b07161
49. [49]
  Q. Meng, A. Hu, C. Zhi, et al., Phys. Chem. Chem. Phys. 19(2017) 29106-29113. doi: 10.1039/C7CP06171D
50. [50]
  D. Er, J. Li, M. Naguib, et al., ACS Appl. Mater. Interfaces 6(2014) 11173-11179. doi: 10.1021/am501144q
51. [51]
  D. Datta, J.W. Li, V.B. Shenoy, ACS Appl. Mater. Interfaces 6(2014) 1788-1795. doi: 10.1021/am404788e
52. [52]
  C. Ling, F. Mizuno, Phys. Chem. Chem. Phys. 16(2014) 10419-10424. doi: 10.1039/C4CP01045K
53. [53]
  D. Wu, B. Yang, E. Ruckenstein, et al., J. Phys. Chem. Lett. 10(2019) 721-726. doi: 10.1021/acs.jpclett.8b03435
54. [54]
  S. Banerjee, S. Neihsial, S.K. Pati, J. Mater. Chem. A 4(2016) 5517-5527. doi: 10.1039/C6TA01645F
55. [55]
  J. Zhu, U. Schwingenschlögl, 2D Materials 3(2016) 035012. doi: 10.1088/2053-1583/3/3/035012
56. [56]
  B. Mortazavi, A. Dianat, G. Cuniberti, et al., Electrochim. Acta 213(2016) 865-870. doi: 10.1016/j.electacta.2016.08.027
57. [57]
  B. Gao, P. Gao, S. Lu, et al., Sci. Bull. 64(2019) 301-309. doi: 10.1016/j.scib.2019.02.009
58. [58]
  Y. Wang, J. Lv, L. Zhu, et al., Phys. Rev. B: Condens. Matter Mater. Phys. 82(2010) 094116. doi: 10.1103/PhysRevB.82.094116
59. [59]
  P.E. Blöchl, Phys. Rev. B: Condens. Matter Mater. Phys. 50(1994) 17953-17979. doi: 10.1103/PhysRevB.50.17953
60. [60]
  G. Kresse, D. Joubert, Phys. Rev. B 59(1999) 1758-1775. doi: 10.1016/j.jallcom.2013.08.073
61. [61]
  G. Kresse, J. Hafner, Phys. Rev. B: Condens. Matter Mater. Phys. 48(1993) 13115-13118. doi: 10.1103/PhysRevB.48.13115
62. [62]
  G. Kresse, J. Furthmuller, Phys. Rev. B: Condens. Matter Mater. Phys. 54(1996) 11169-11186. doi: 10.1103/PhysRevB.54.11169
63. [63]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77(1996) 3865. doi: 10.1103/PhysRevLett.77.3865
64. [64]
  J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118(2003) 8207-8215. doi: 10.1063/1.1564060
65. [65]
  M.D. Segall, P.J.D. Lindan, M.J. Probert, et al., J. Phys. : Condens. Matter 14(2002) 2717-2744. doi: 10.1088/0953-8984/14/11/301
66. [66]
  G. Henkelman, B.P. Uberuaga, H. Jónsson, J. Chem. Phys. 113(2000) 9901-9904. doi: 10.1063/1.1329672
67. [67]
  B. Huang, H.L. Zhuang, M. Yoon, et al., Phys. Rev. B 91(2015) 121401. doi: 10.1103/PhysRevB.91.121401
68. [68]
  F. Mouhat, F.X. Coudert, Phys. Rev. B 90(2014)224104. doi: 10.1103/PhysRevB.90.224104
69. [69]
  J. Bardeen, W. Shockley, Phys. Rev. 80(1950) 72-80. doi: 10.1103/PhysRev.80.72
70. [70]
  C. Zhang, Q. Sun, J. Phys. Chem. Lett. 7(2016) 2664-2670. doi: 10.1021/acs.jpclett.6b01291
71. [71]
  B. Radisavljevic, A. Radenovic, J. Brivio, et al., Nat. Nanotechnol. 6(2011) 147-150. doi: 10.1038/nnano.2010.279
72. [72]
  S. Yao, X. Zhang, Z. Zhang, et al., Int. J. Hydrogen Energy 44(2019) 5948-5954. doi: 10.1016/j.ijhydene.2019.01.106
73. [73]
  Q. Sun, Y. Dai, Y. Ma, et al., J. Phys. Chem. Lett. 7(2016) 937-943. doi: 10.1021/acs.jpclett.6b00171
74. [74]
  C.S. Liu, X.L. Yang, J. Liu, et al., ACS Appl. Mater. Interfaces 1(2018) 3850-3859.
75. [75]
  S.H. Zhang, B.G. Liu, Nanotechnology 29(2018) 325401. doi: 10.1088/1361-6528/aac73b
76. [76]
  H.R. Jiang, W. Shyy, M. Liu, et al., J. Mater. Chem. A 5(2017) 672-679. doi: 10.1039/C6TA09264K
77. [77]
  X. Zhang, Z. Yu, S.S. Wang, et al., J. Mater. Chem. A 4(2016) 15224-15231. doi: 10.1039/C6TA07065E
78. [78]
  C. Zhu, X. Qu, M. Zhang, et al., J. Mater. Chem. A 7(2019) 13356-13363. doi: 10.1039/C9TA03494C
79. [79]
  T. Yu, Z. Zhao, L. Liu, et al., J. Am. Chem. Soc. 140(2018) 5962-5968. doi: 10.1021/jacs.8b02016
80. [80]
  Z. Zhao, T. Yu, S. Zhang, et al., J. Mater. Chem. A 7(2019) 405-411. doi: 10.1039/C8TA09155B
81. [81]
  S. Mukherjee, A. Banwait, S. Grixti, et al., ACS Appl. Mater. Interfaces 10(2018) 5373-5384. doi: 10.1021/acsami.7b13604
1. [1]
  Lumin Zheng , Ying Bai , Chuan Wu . Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations. Chinese Chemical Letters, 2024, 35(4): 108589-. doi: 10.1016/j.cclet.2023.108589
2. [2]
  Huixin Chen , Chen Zhao , Hongjun Yue , Guiming Zhong , Xiang Han , Liang Yin , Ding Chen . Unraveling the reaction mechanism of high reversible capacity CuP₂/C anode with native oxidation PO_x component for sodium-ion batteries. Chinese Chemical Letters, 2025, 36(1): 109650-. doi: 10.1016/j.cclet.2024.109650
3. [3]
  Zhijia Zhang , Shihao Sun , Yuefang Chen , Yanhao Wei , Mengmeng Zhang , Chunsheng Li , Yan Sun , Shaofei Zhang , Yong Jiang . Epitaxial growth of Cu_2-xSe on Cu (220) crystal plane as high property anode for sodium storage. Chinese Chemical Letters, 2024, 35(7): 108922-. doi: 10.1016/j.cclet.2023.108922
4. [4]
  Xiping Dong , Xuan Wang , Zhixiu Lu , Qinhao Shi , Zhengyi Yang , Xuan Yu , Wuliang Feng , Xingli Zou , Yang Liu , Yufeng Zhao . Construction of Cu-Zn Co-doped layered materials for sodium-ion batteries with high cycle stability. Chinese Chemical Letters, 2024, 35(5): 108605-. doi: 10.1016/j.cclet.2023.108605
5. [5]
  Ruofan Yin , Zhaoxin Guo , Rui Liu , Xian-Sen Tao . Ultrafast synthesis of Na₃V₂(PO₄)₃ cathode for high performance sodium-ion batteries. Chinese Chemical Letters, 2025, 36(2): 109643-. doi: 10.1016/j.cclet.2024.109643
6. [6]
  Jiaojiao Liang , Youming Peng , Zhichao Xu , Yufei Wang , Menglong Liu , Xin Liu , Di Huang , Yuehua Wei , Zengxi Wei . Boron/phosphorus co-doped nitrogen-rich carbon nanofiber with flexible anode for robust sodium-ion battery. Chinese Chemical Letters, 2025, 36(1): 110452-. doi: 10.1016/j.cclet.2024.110452
7. [7]
  Guangchang Yang , Shenglong Yang , Jinlian Yu , Yishun Xie , Chunlei Tan , Feiyan Lai , Qianqian Jin , Hongqiang Wang , Xiaohui Zhang . Regulating local chemical environment in O3-type layered sodium oxides by dual-site Mg²⁺/B³⁺ substitution achieves durable and high-rate cathode. Chinese Chemical Letters, 2024, 35(9): 109722-. doi: 10.1016/j.cclet.2024.109722
8. [8]
  Xinghong Cai , Qiang Yang , Yao Tong , Lanyin Liu , Wutang Zhang , Sam Zhang , Min Wang . AlO₂: A novel two-dimensional material with a high negative Poisson's ratio for the adsorption of volatile organic compounds. Chinese Chemical Letters, 2025, 36(2): 109586-. doi: 10.1016/j.cclet.2024.109586
9. [9]
  Mingxin Song , Lijing Xie , Fangyuan Su , Zonglin Yi , Quangui Guo , Cheng-Meng Chen . New insights into the effect of hard carbons microstructure on the diffusion of sodium ions into closed pores. Chinese Chemical Letters, 2024, 35(6): 109266-. doi: 10.1016/j.cclet.2023.109266
10. [10]
  Yan-Jiang Li , Shu-Lei Chou , Yao Xiao . Detecting dynamic structural evolution based on in-situ high-energy X-ray diffraction technology for sodium layered oxide cathodes. Chinese Chemical Letters, 2025, 36(2): 110389-. doi: 10.1016/j.cclet.2024.110389
11. [11]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715
12. [12]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
13. [13]
  Mianying Huang , Zhiguang Xu , Xiaoming Lin . Mechanistic analysis of Co2VO4/X (X = Ni, C) heterostructures as anode materials of lithium-ion batteries. Chinese Journal of Structural Chemistry, 2024, 43(7): 100309-100309. doi: 10.1016/j.cjsc.2023.100309
14. [14]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
15. [15]
  Shaohua Zhang , Xiaojuan Dai , Wei Hao , Liyao Liu , Yingqiao Ma , Ye Zou , Jia Zhu , Chong-an Di . A first-principles study of the Nernst effect in doped polymer. Chinese Chemical Letters, 2024, 35(12): 109837-. doi: 10.1016/j.cclet.2024.109837
16. [16]
  Zhihong LUO , Yan SHI , Jinyu AN , Deyi ZHENG , Long LI , Quansheng OUYANG , Bin SHI , Jiaojing SHAO . Two-dimensional silica-modified polyethylene oxide solid polymer electrolyte to enhance the performance of lithium-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 1005-1014. doi: 10.11862/CJIC.20230444
17. [17]
  Xueyu Lin , Ruiqi Wang , Wujie Dong , Fuqiang Huang . 高性能双金属氧化物负极的理性设计及储锂特性. Acta Physico-Chimica Sinica, 2025, 41(3): 2311005-. doi: 10.3866/PKU.WHXB202311005
18. [18]
  Shengyu Zhao , Qinhao Shi , Wuliang Feng , Yang Liu , Xinxin Yang , Xingli Zou , Xionggang Lu , Yufeng Zhao . Suppression of multistep phase transitions of O3-type cathode for sodium-ion batteries. Chinese Chemical Letters, 2024, 35(5): 108606-. doi: 10.1016/j.cclet.2023.108606
19. [19]
  Shengyu Zhao , Xuan Yu , Yufeng Zhao . A water-stable high-voltage P3-type cathode for sodium-ion batteries. Chinese Chemical Letters, 2024, 35(9): 109933-. doi: 10.1016/j.cclet.2024.109933
20. [20]
  Chaozheng He , Pei Shi , Donglin Pang , Zhanying Zhang , Long Lin , Yingchun Ding . First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity. Chinese Chemical Letters, 2024, 35(6): 109116-. doi: 10.1016/j.cclet.2023.109116

Get Citation

PDF

XML

Metrics

PDF Downloads(14)
Abstract views(1021)
HTML views(161)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Two-dimensional MgSiP2 with anisotropic electronic properties and good performances for Na-ion batteries

Metrics

通讯作者: 陈斌, bchen63@163.com

Two-dimensional MgSiP₂ with anisotropic electronic properties and good performances for Na-ion batteries