Citation: Li Yawen, Na Guangren, Luo Shulin, He Xin, Zhang Lijun. Structural, Thermodynamical and Electronic Properties of All-Inorganic Lead Halide Perovskites[J]. Acta Physico-Chimica Sinica, ;2021, 37(4): 200701. doi: 10.3866/PKU.WHXB202007015 shu

Structural, Thermodynamical and Electronic Properties of All-Inorganic Lead Halide Perovskites

Li Yawen ¹ ,
Na Guangren ¹ ,
Luo Shulin ¹ ,
He Xin ^1,2,, ,
Zhang Lijun ^1,,

1.
State Key Laboratory of Integrated Optoelectronics, Key Laboratory of Automobile Materials of MOE, College of Materials Science and Engineering, Jilin University, Changchun 130012, China
2.
College of Physics, Jilin University, Changchun 130012, China

Corresponding author: He Xin, xin_he@jlu.edu.cn Zhang Lijun, lijun_zhang@jlu.edu.cn
Received Date: 6 July 2020
Revised Date: 10 August 2020
Accepted Date: 11 August 2020
Available Online: 17 August 2020
Fund Project: the Postdoctoral Innovative Talents Supporting Program, China BX20190143the Jilin Province Science and Technology Development Program, China 20190201016JCThe project was supported by the Postdoctoral Innovative Talents Supporting Program, China (BX20190143) and the Jilin Province Science and Technology Development Program, China (20190201016JC)

Organic-inorganic hybrid lead halide perovskites have emerged as the most promising materials in the field of optoelectronics due to their unique electronic and optical properties. However, the poor long-term material and device stabilities of these materials have limited their practical application. Compared to organic-inorganic hybrid perovskites, all-inorganic halide perovskites like CsPbX₃ (X = Cl, Br, I) show enhanced thermal stability and the potential to resolve the issue of instability. Nevertheless, the structural and physical properties of all-inorganic CsPbX₃ halide perovskites with multiple structural polymorphs are still under debate. A recent research article on CsPbI₃ reported the wrongly indexed the XRD pattern of γ-CsPbI₃ as α-CsPbI₃. Consequently, the band gap of γ-CsPbI₃ (1.73 eV) was erroneously designated for α-CsPbI₃. Therefore, there is a need for systematic research on the relationship between the structural features and electronic properties of CsPbX₃. Here, we present a comprehensive theoretical study of the structural, thermodynamical and electronic properties of three polymorphic phases, α-, β-, and γ-CsPbX₃. The space group of α-, β-, and γ-CsPbX₃ are Pm3m, P4/mbm, and Pnma, respectively. First-principles calculations indicate that the phase transition from the high-temperature α-phase to the low-temperature β-phase and then to the γ phase is accompanied by an increase in the degree of PbX₆ octahedral distortion. The zero-temperature energetic calculations reveal that the γ-phase is the most stable. This is consistent with the fact that experimentally, the γ-phase is stabilized at a relatively low temperature. Analysis of the electronic properties indicates that all the CsPbX₃ perovskites exhibit a direct-gap nature and the band gap values increase from α to β, and then to the γ phase. From the analysis of the orbital hybridization near the band gap edges, the increase can be explained by the downshift of the valence band edges caused by the gradual weakening of the Pb-X chemical bond. Among all the phases, the strongest Pb-X interaction in the α-phase leads to the most dispersive band-edge states and thus the smallest carrier effective masses, which are beneficial for carrier transport. Additionally, the band gaps decreased by changing the halogen type from Cl to Br and I under the same phase. this is a consequence of the increased X np orbital energies from Cl 3p to Br 4p and then to I 3p that leads to a high valence band edge for CsPbI₃ and results in the smallest band gap. Our results provide deep understanding on the relationship between the physical properties and structural features of all-inorganic lead halide perovskites.
- Inorganic halide perovskite,
- Optoelectronic property,
- First-principles calculation,
- Electronic structure
1. [1]
  Kojima, A.; Teshima, K.; Shirai, Y.; Miyasaka, T. J. Am. Chem. Soc. 2009, 131, 6050. doi: 10.1021/ja809598r doi: 10.1021/ja809598r
2. [2]
  Powalla, M.; Paetel, S.; Ahlswede, E.; Wuerz, R.; Wessendorf, C. D.; Friedlmeier, T. M. Appl. Phys. Rev. 2018, 5, 041602. doi: 10.1063/1.5061809 doi: 10.1063/1.5061809
3. [3]
  Jost, M.; Bertram, T.; Koushik, D.; Marquez, J. A.; Verheijen, M. A.; Heinemann, M. D.; Köhnen, E.; Al-Ashouri, A.; Braunger, S.; Lang, F.; et al. ACS Energy Lett. 2019, 4, 583. doi: 10.1021/acsenergylett.9b00135 doi: 10.1021/acsenergylett.9b00135
4. [4]
  Yang, W. S.; Park B. W.; Jung, E. H.; Jeon, N. J.; Kim, Y. C.; Lee, D. U.; Shin, S. S.; Seo, J.; Kim, E. K.; Noh, J. H.; Seok, S. Science 2017, 356, 1376. doi: 10.1126/science.aan2301 doi: 10.1126/science.aan2301
5. [5]
  Huang, P.; Chen, Q.; Zhang, K.; Yuan, L.; Zhou, Y.; Song, B.; Li, Y. J. Mater. Chem. A 2019, 7, 6213. doi: 10.1039/C8TA11841H doi: 10.1039/C8TA11841H
6. [6]
  Yang, B.; Mahjouri-Samani, M.; Rouleau, C. M.; Geohegan, D. B.; Xiao, K. Phys. Chem. Chem. Phys. 2016, 18, 27067. doi: 10.1039/C6CP02896A doi: 10.1039/C6CP02896A
7. [7]
  Chen, X.; Tang, L. J.; Yang, S.; Hou, Y.; Yang, H. G. J. Mater. Chem. A 2016, 4, 6521. doi: 10.1039/C6TA00893C doi: 10.1039/C6TA00893C
8. [8]
  Schulze, P. S. C.; Bett, A. J.; Winkler, K.; Hinsch, A.; Lee, S.; Mastroianni, S.; Mundt, L. E.; Mundus, M.; Würfel, U.; Glunz, S. W.; Hermle, M.; Goldschmidt, J. C. Interfaces 2017, 9, 30567. doi: 10.1021/acsami.7b05718 doi: 10.1021/acsami.7b05718
9. [9]
  Azmi, R.; Hwang, S.; Yin, W.; Kim, T. W.; Ahn, T. K.; Jang, S. Y. ACS Energy Lett. 2018, 3, 1241. doi: 10.1021/acsenergylett.8b00493 doi: 10.1021/acsenergylett.8b00493
10. [10]
  Tan, H.; Jain, A.; Voznyy, O.; Lan, X.; García de Arquer, F. P.; Fan, J. Z.; Quintero-Bermudez, R.; Yuan, M.; Zhang, B.; Zhao, Y. Science 2017, 355, 722. doi: 10.1126/science.aai9081 doi: 10.1126/science.aai9081
11. [11]
  Zhao, D.; Li, T.; Xu, Q.; Wang, X.; Zhang, L. Chinese Optics 2019, 12, 964. doi: 10.3788/CO.20191205.0964
12. [12]
  Meng, L.; You, J.; Guo, T. F.; Yang, Y. Acc. Chem. Res. 2016, 49, 155. doi: 10.1021/acs.accounts.5b00404 doi: 10.1021/acs.accounts.5b00404
13. [13]
  https://www.nrel.gov/pv/assets/pdfs/best-research-cell-efficiencies.20200406.pdf (accessed Apr 4, 2020).
14. [14]
  Wang, P.; Zhang P.; Zhou, Y.; Jiang, Q.; Ye Q.; Chu, Z.; Li X.; Yang, X.; Yin, Z.; You, J. Nat. Commun. 2018, 9, 1. doi: 10.1038/s41467-018-04636-4 doi: 10.1038/s41467-018-04636-4
15. [15]
  Wang, X.; Fu, Y.; Na, G.; Li, H.; Zhang, L. Acta Phys. Sin. 2019, 68, 27. doi: 10.7498/aps.68.20190596
16. [16]
  Yang, Y.; You, J. Nature 2017, 544, 155. doi: 10.1038/544155a. doi: 10.1038/544155a
17. [17]
  Liu, Z.; Na, G.; Tian, F.; Yu, L.; Li, J.; Zhang, L. InfoMat. 2020, 27, 1. doi: 10.1002/inf2.12099 doi: 10.1002/inf2.12099
18. [18]
  Wang, X.; Li, Y.; Pang, Y. X.; Sun, Y.; Zhao, X. G.; Wang, J. R.; Zhang, L. Sci. China Phys. Mech. Astron. 2018, 61, 107311. doi: 10.1007/s11433-018-9207-9 doi: 10.1007/s11433-018-9207-9
19. [19]
  Wang, Z.; Zhao, D.; Yu, S.; Nie, Z.; Li, Y.; Zhang, L. Prog. Nat. Sci-Mater. 2019, 29, 316. doi: 10.1016/j.pnsc.2019.03.015 doi: 10.1016/j.pnsc.2019.03.015
20. [20]
  Ding, X.; Li, X.; Gao, X.; Zhang, S.; Huang, Y.; Li, H. Acta Phys. -Chim. Sin. 2015, 31, 576. doi: 10.3866/PKU.WHXB201501201
21. [21]
  Gao, S.; Lan, Z.; Wu, X.; Kan, L.; Wu, J.; Lin, J.; Huang, M. Acta Phys. -Chim. Sin. 2014, 30, 446. doi: 10.3866/PKU.WHXB201401022
22. [22]
  Wei, H.; Wang, S.; Wu, H.; Hong, Y.; Li, D.; Meng, Q. Acta Phys. -Chim. Sin. 2016, 32, 201. doi: 10.3866/PKU.WHXB201512031
23. [23]
  Xu, Q.; Stroppa, A.; Lv, J.; Zhao, X.; Yang, D.; Biswas, K.; Zhang, L. Phys. Rev. Mater. 2019, 3, 125401. doi: 10.1103/PhysRevMaterials.3.125401 doi: 10.1103/PhysRevMaterials.3.125401
24. [24]
  Wang, Y.; Dar, M. I.; Ono, L. K.; Zhang, T.; Kan, M.; Li, Y.; Zhang, L.; Wang, X.; Yang, Y.; Gao, X.; et al. Science 2019, 365, 591. doi: 10.1126/science.aav8680 doi: 10.1126/science.aav8680
25. [25]
  Wang, H.; Bian, H.; Jin, Z.; Zhang, H.; Liang, L.; Wen, J.; Wang, Q.; Ding, L.; Liu, S. F. Chem. Mater. 2019, 31, 6231. doi: 10.1021/acs.chemmater.9b02248 doi: 10.1021/acs.chemmater.9b02248
26. [26]
  Jia, X.; Zuo, C.; Tao, S.; Sun, K.; Zhao, Y.; Yang, S.; Cheng, M.; Wang, M.; Yuan, Y.; Yang, J.; et al. Sci. Bull. 2019, 64, 1532. doi: 10.1016/j.scib.2019.08.017 doi: 10.1016/j.scib.2019.08.017
27. [27]
  Zhang, T.; Wang, Y.; Wang, X.; Wu, M.; Liu, W.; Zhao, Y. Sci. Bull. 2019, 64, 1773. doi: 10.1016/j.scib.2019.09.022 doi: 10.1016/j.scib.2019.09.022
28. [28]
  Shi, J.; Wang, Y.; Zhao, Y. Energy Environ. Mater. 2019, 2, 73. doi: 10.1002/eem2.12039 doi: 10.1002/eem2.12039
29. [29]
  Eperon, G. E.; Paternò, G. M.; Sutton, R. J.; Zampetti, A.; Haghighirad, A. A.; Cacialli, F.; Snaith, H. J. J. Mater. Chem. A 2015, 3, 19688. doi: 10.1039/C5TA06398A doi: 10.1039/C5TA06398A
30. [30]
  Kulbak, M.; Cahen, D.; Hodes, G. J. Phys. Chem. Lett. 2015, 6, 2452. doi: 10.1021/acs.jpclett.5b00968 doi: 10.1021/acs.jpclett.5b00968
31. [31]
  Wang, Y.; Zhang, T.; Kan, M.; Zhao, Y. J. Am. Chem. Soc. 2018, 140, 12345. doi: 10.1021/jacs.8b07927 doi: 10.1021/jacs.8b07927
32. [32]
  Wang, D.; Wright, M.; Elumalai, N. K.; Uddin, A. Sol. Energy Mater. Sol. Cells 2016, 147, 255. doi: 10.1016/j.solmat.2015.12.025 doi: 10.1016/j.solmat.2015.12.025
33. [33]
  Lim, A. R.; Jeong, S. Y. Phys. B: Condensed Matter 1998, 245, 277. doi: 10.1016/S0921-4526(97)00883-1 doi: 10.1016/S0921-4526(97)00883-1
34. [34]
  Haeger, T.; Ketterer, M.; Bahr, J.; Pourdavoud, N.; Runkel, M.; Heiderhoff, R.; Riedl, T. J. Phys. Mater. 2020, 3, 024004. doi: 10.1088/2515-7639/ab749d doi: 10.1088/2515-7639/ab749d
35. [35]
  Hirotsu, S.; Harada, J.; Iizumi, M.; Gesi, K. J. Phys. Soc. Jpn. 1974, 37, 1393. doi: 10.1143/JPSJ.37.1393 doi: 10.1143/JPSJ.37.1393
36. [36]
  Stoumpos, C. C.; Malliakas, C. D.; Peters, J. A.; Liu, Z.; Sebastian, M.; Im, J.; Chasapis, T. C.; Wibowo, A. C.; Chung, D. Y.; Freeman, A. J. Cryst. Growth & Des. 2013, 13, 2722. doi: 10.1021/cg400645t doi: 10.1021/cg400645t
37. [37]
  Marronnier, A.; Roma, G.; Boyer-Richard, S.; Pedesseau, L.; Jancu, J. M.; Bonnassieux, Y.; Katan, C.; Stoumpos, C. C.; Kanatzidis, M. G.; Even, J. ACS Nano 2018, 12, 3477. doi: 10.1021/acsnano.8b00267 doi: 10.1021/acsnano.8b00267
38. [38]
  Zhang, L., Wang, L., Wang, K., Zou, B. J. Phys. Chem. C 2018, 122, 15220. doi: 10.1021/acs.jpcc.8b05397 doi: 10.1021/acs.jpcc.8b05397
39. [39]
  Wang, Y., Zhang, Y., Zhang, P., Zhang, W. Phys. Chem. Chem. Phys. 2015, 17, 11516. doi: 10.1039/c5cp00448a doi: 10.1039/c5cp00448a
40. [40]
  Liu, Z.; Peters, J. A.; Stoumpos, C. C.; Sebastian, M.; Wessels, B. W.; Im, J.; Freeman, A. J.; Kanatzidis, M. G. Heavy Metal Ternary Halides for Room-Temperature X-ray and Gamma-ray Detection. Proceedings SPIE 8852, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XV, California, United States, September 26, 2013. SPIE press: Unite states, 2013.
41. [41]
  Sutton, R. J.; Filip, M. R.; Haghighirad, A. A.; Sakai, N.; Wenger, B.; Giustino, F.; Snaith, H. J. ACS Energy Lett. 2018, 3, 1787. doi: 10.1021/acsenergylett.8b00672 doi: 10.1021/acsenergylett.8b00672
42. [42]
  Zhang, T.; Dar, M. I.; Li, G.; Xu, F.; Guo, N.; Grätzel, M.; Zhao, Y. Sci. Adv. 2017, 3, e1700841. doi: 10.1126/sciadv.1700841 doi: 10.1126/sciadv.1700841
43. [43]
  Kresse, G.; Furthmüller, J. Comp. Mater. Sci. 1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0
44. [44]
  Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758. doi: 10.1103/PhysRevB.59.1758 doi: 10.1103/PhysRevB.59.1758
45. [45]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865 doi: 10.1103/PhysRevLett.77.3865
46. [46]
  Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 50g. doi: 10.1103/PhysRevB.23.5048 doi: 10.1103/PhysRevB.23.5048
47. [47]
  Hrirotsu, S. J. Phys. Soc. Jpn. 1971, 31, 552. doi: 10.1143/JPSJ.31.552 doi: 10.1143/JPSJ.31.552
48. [48]
  Møller, C. K. Nature 1958, 182, 1436. doi: 10.1038/1821436a0. doi: 10.1038/1821436a0
49. [49]
  Sharma, S.; Weiden, N.; Weiss, A. Z. Phys. Chem. 1992, 175, 63. doi: 10.1524/zpch.1992.175.Part_1.063 doi: 10.1524/zpch.1992.175.Part_1.063
50. [50]
  Paul, T.; Chatterjee, B. K.; Maiti, S.; Sarkar, S.; Besra, N.; Das, B. K.; Panigrahi, K. J.; Thakur, S.; Ghorai, U. K.; Chattopadhyay, K. K. J. Mater. Chem. C 2018, 6, 3322. doi: 10.1039/C7TC05703B doi: 10.1039/C7TC05703B
51. [51]
  Cottingham, P.; Brutchey, R. L. Chem. Mater. 2018, 30, 6711. doi: 10.1023/A:1022836800820 doi: 10.1023/A:1022836800820
52. [52]
  Gesi, K.; Ozawa, K.; Hirotsu, S. J. Phys. Soc. Jpn. 1975, 38, 463. doi: 10.1143/JPSJ.38.463 doi: 10.1143/JPSJ.38.463
53. [53]
  Pandey, N.; Kumar, A.; Chakrabarti, S. RSC Adv. 2019, 9, 29556. doi: 10.1039/C9RA05685H doi: 10.1039/C9RA05685H
54. [54]
  Zhang, L.; Hu, T.; Li, J.; Zhang, L.; Li, H.; Lu, Z.; Wang, G. Front. Mater. 2020, 6. 1. doi: 10.3389/fmats.2019.00330
55. [55]
  Saidi, W. A.; Choi, J. J. J. Chem. Phys. 2016, 145, 144702. doi: 10.1063/1.4964094 doi: 10.1063/1.4964094
56. [56]
  Yin, W.; Yang, J.; Kang, J.; Yan, Y.; Wei, S. J. Mater. Chem. A, 2015, 3, 8926. doi: 0.1039/C4TA05033A
57. [57]
  Long, M. Q.; Tang, L.; Wang, D.; Wang, L.; Shuai, Z. J. Am. Chem. Soc. 2009, 131, 17728. doi: 10.1021/ja907528a doi: 10.1021/ja907528a
58. [58]
  Xie, J.; Zhang, Z. Y.; Yang, D. Z.; Xue, D. S.; Si, M. S. J. Phys. Chem. Lett. 2014, 5, 4073. doi: 10.1021/jz502006z doi: 10.1021/jz502006z
59. [59]
  Fang, Z.; Shang, M.; Hou, X.; Zheng, Y.; Du, Z.; Yang, Z.; Chou, K. C.; Yang, W.; Wang, Z. L.; Yang, Y. ano Energy 2019, 61, 389. doi: 10.1016/j.nanoen.2019.04.084 doi: 10.1016/j.nanoen.2019.04.084
60. [60]
  Giorgi, G.; Fujisawa, J. I.; Segawa, H.; Yamashita, K. J. Phys. Chem. Lett. 2013, 4, 4213. doi: 10.1021/jz4023865 doi: 10.1021/jz4023865
1. [1]
  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
2. [2]
  Shiqi Peng , Yongfang Rao , Tan Li , Yufei Zhang , Jun-ji Cao , Shuncheng Lee , Yu Huang . Regulating the electronic structure of Ir single atoms by ZrO₂ nanoparticles for enhanced catalytic oxidation of formaldehyde at room temperature. Chinese Chemical Letters, 2024, 35(7): 109219-. doi: 10.1016/j.cclet.2023.109219
3. [3]
  Xinyu Tian , Jiaxiang Guo , Zeyi Li , Shihou Sheng , Tianyu Zhang , Xianfei Li , Chuandong Dou . Control over electronic structures of organic diradicaloids via precise B/O-heterocycle fusion. Chinese Chemical Letters, 2025, 36(1): 110174-. doi: 10.1016/j.cclet.2024.110174
4. [4]
  Shujun Ning , Zhiyuan Wei , Zhening Chen , Tianmin Wu , Lu Zhang . Curvature and defect formation synergistically promote the photocatalysis of ZnO slabs. Chinese Chemical Letters, 2025, 36(7): 111057-. doi: 10.1016/j.cclet.2025.111057
5. [5]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
6. [6]
  Lihua Gao , Yinglei Han , Chensheng Lin , Huikang Jiang , Guang Peng , Guangsai Yang , Jindong Chen , Ning Ye . Halogen-assisted octet binding electrons construction of pnictogens towards wide-bandgap nonlinear optical pnictides. Chinese Chemical Letters, 2024, 35(12): 109529-. doi: 10.1016/j.cclet.2024.109529
7. [7]
  Le Zhang , Hui-Yu Xie , Xin Li , Li-Ying Sun , Ying-Feng Han . SOMO-HOMO level conversion in triarylmethyl-cored N-heterocyclic carbene-Au(I) complexes triggered by selecting coordination halogens. Chinese Chemical Letters, 2024, 35(11): 109465-. doi: 10.1016/j.cclet.2023.109465
8. [8]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
9. [9]
  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
10. [10]
  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
11. [11]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
12. [12]
  Jingkun Yu , Xue Yong , Ang Cao , Siyu Lu . Bi-Layer Single Atom Catalysts Boosted Nitrate-to-Ammonia Electroreduction with High Activity and Selectivity. Acta Physico-Chimica Sinica, 2024, 40(6): 2307015-0. doi: 10.3866/PKU.WHXB202307015
13. [13]
  Huiwei Ding , Bo Peng , Zhihao Wang , Qiaofeng Han . Advances in Metal or Nonmetal Modification of Bismuth-Based Photocatalysts. Acta Physico-Chimica Sinica, 2024, 40(4): 2305048-0. doi: 10.3866/PKU.WHXB202305048
14. [14]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
15. [15]
  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
16. [16]
  Qiangqiang Zhou , Lili Sun , Yu-Jie Guo , Bo Zhou , Chunfang Zhang , Sen Xin , Le Yu , Gaohong Zhai . First-principles study on the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides and blue phosphorus. Chinese Chemical Letters, 2025, 36(7): 110187-. doi: 10.1016/j.cclet.2024.110187
17. [17]
  Zhenyang Lin . A classification scheme for inorganic cluster compounds based on their electronic structures and bonding characteristics. Chinese Journal of Structural Chemistry, 2024, 43(5): 100254-100254. doi: 10.1016/j.cjsc.2024.100254
18. [18]
  Ziyi Liu , Xunying Liu , Lubing Qin , Haozheng Chen , Ruikai Li , Zhenghua Tang . Alkynyl ligand for preparing atomically precise metal nanoclusters: Structure enrichment, property regulation, and functionality enhancement. Chinese Journal of Structural Chemistry, 2024, 43(11): 100405-100405. doi: 10.1016/j.cjsc.2024.100405
19. [19]
  Xiaoling WANG , Hongwu ZHANG , Daofu LIU . Synthesis, structure, and magnetic property of a cobalt(Ⅱ) complex based on pyridyl-substituted imino nitroxide radical. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 407-412. doi: 10.11862/CJIC.20240214
20. [20]
  Youbo HU , Donggang LI , Changhua SUN , Zhenzhong LU , Songjun GU . Coordination polymers based on anthracene- and pyrene-derived ligands: Crystal structure, fluorescent property, and framework isomerization. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1681-1688. doi: 10.11862/CJIC.20250004

Get Citation

PDF

XML

Metrics

PDF Downloads(5)
Abstract views(527)
HTML views(83)

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