Citation: Muhammad Faizan, Guoqi Zhao, Tianxu Zhang, Xiaoyu Wang, Xin He, Lijun Zhang. Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A₂BX₆: A DFT Study[J]. Acta Physico-Chimica Sinica, ;2024, 40(1): 230300. doi: 10.3866/PKU.WHXB202303004 shu

Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A₂BX₆: A DFT Study

College of Materials Science and Engineering, Jilin University, Changchun 130012, China

Corresponding author: Muhammad Faizan, Xin He, xin_he@jlu.edu.cn
Received Date: 1 March 2023
Revised Date: 30 April 2023
Accepted Date: 9 May 2023
Available Online: 16 May 2023
Fund Project: the National Natural Science Foundation of China 62004080

The increasing global demand for energy and the detrimental effects of using fossil fuels highlight the urgent need for alternative and sustainable energy sources. Metal halide perovskites have gained significant research attention over the last few years, primarily for solar energy storage, light emission, and thermoelectrics, due to their low cost and high efficiency. To understand the thermoelectric transport characteristics of halide perovskites and improve their practical applications, precise knowledge of their heat transport mechanism is necessary. In this study, we used density functional theory (DFT) and different exchange-correlation functionals, namely the Perdew-Burke-Ernzerhof (PBE) and modified Becke Johnson (mBJ) schemes, to screen three inorganic halide perovskites, Rb₂SnI₆, Rb₂PdI₆, and Cs₂PtI₆, in their pristine forms for thermoelectric energy conversion. Here, we report the mechanical stability, effective masses, Seebeck coefficient, power factor, and thermoelectric figure of merit. Both PBE and mBJ functionals successfully determined the most stable geometry and accurate electronic structure for each halide perovskite. Initially, we optimized the crystal structures of all three compounds using the PBE functional and obtained the corresponding lattice parameters. The optimized lattice constants are in good agreement with the experimental values. We are the first to calculate the elastic constants and other mechanical parameters, such as the elastic moduli, Poisson's ratio, Pugh index, elastic anisotropy, and Grüneisen parameter, to determine the elastic and mechanical stability of these compounds. All three compounds (Rb₂SnI₆, Rb₂PdI₆, and Cs₂PtI₆) are mechanically stable and ductile. The effective mass of the electrons at the conduction band minimum was smaller than that of the holes at the valence band maximum. Electronic band structure calculations showed that all three compounds are narrow band gap semiconductors (with band gaps ranging from 0.47 to 1.22 eV) with degenerate band extrema. The low effective masses and favorable band gap feature make them ideal for thermoelectric applications. Our study reveals a high Seebeck coefficient of 0.76 mV·K⁻¹ for Cs₂PtI₆ for hole doping at maximum temperature. Due to the high Seebeck coefficient and maximum power factor, we found high figure of merit (ZT) of 0.98 for Cs₂PtI₆, 0.96 for Rb₂PdI₆, and 0.97 for Rb₂SnI₆, upon p-type doping. With this study, we provide new insights into the thermoelectric performance of halide perovskites and can offer inspiration for the experimental synthesis of these compounds. Our results may also contribute to developing practical energy conversion and storage devices, which can significantly affect the renewable energy sector.
- Electronic structure,
- Effective mass,
- Seebeck coefficient,
- Figure of merit,
- Double halide perovskites
1. [1]
  Lewis, N. S.; Crabtree, G.; Nozik, A. J.; Wasielewski, M. R.; Alivisatos, P.; Kung, H.; Tsao, J.; Chandler, E.; Walukiewicz, W.; Spitler, M. Basic research needs for solar energy utilization. Report of the Basic Energy Sciences Workshop on Solar Energy Utilization, April 18–21, 2005, DOESC (USDOE Office of Science (SC)).
2. [2]
  Yin, L. C.; Liu, W. D.; Li, M.; Wang, D. Z.; Wu, H.; Wang, Y.; Zhang, L.; Shi, X. L.; Liu, Q.; Chen, Z. G. Adv. Funct. Mater. 2023, 2301750. doi: 10.1002/adfm.202301750 doi: 10.1002/adfm.202301750
3. [3]
  Wang, D. Z.; Liu, W. D.; Li, M.; Yin, L.C.; Gao, H.; Sun, Q.; Wu, H.; Wang, Y.; Shi, X. L.; Yang, X. J. Chem. Eng. 2022, 441, 136131. doi: 10.1002/mame.202200411 doi: 10.1002/mame.202200411
4. [4]
  Chen, W. Y.; Shi, X. L.; Zou, J.; Chen, Z. G. Mater. Sci. Eng. R-Rep. 2022, 151, 100700. doi: 10.1016/j.mser.2022.100700 doi: 10.1016/j.mser.2022.100700
5. [5]
  Chen, Z. G.; Liu, W. D. J. Mater. Sci. Technol. 2022, 121, 256. doi: 10.1016/j.jmst.2021.12.069 doi: 10.1016/j.jmst.2021.12.069
6. [6]
  Cao, T.; Shi, X. L.; Chen, Z. G. Prog. Mater. Sci. 2022, 131, 101003. doi: 10.1016/j.pmatsci.2022.101003 doi: 10.1016/j.pmatsci.2022.101003
7. [7]
  Pisoni, A.; Jacimovic, J.; Barisic, O. S.; Spina, M.; Gaál, R.; Forró, L.; Horváth, E. J. Phys. Chem. Lett. 2014, 5, 2488. doi: 10.1021/jz5012109 doi: 10.1021/jz5012109
8. [8]
  Zhang, H. ACS Nano 2015, 9, 9451. doi: 10.1021/acsnano.5b05040 doi: 10.1021/acsnano.5b05040
9. [9]
  Liu, W.; Jie, Q.; Kim, H. S.; Ren, Z. Acta Mater. 2015, 87, 357. doi: 10.1016/j.actamat.2014.12.042 doi: 10.1016/j.actamat.2014.12.042
10. [10]
  Tritt, T. M.; Subramanian, M. MRS Bull. 2006, 31, 188. doi: 10.1557/mrs2006.44 doi: 10.1557/mrs2006.44
11. [11]
  Venkatasubramanian, R.; Siivola, E.; Colpitts, T.; O'quinn, B. Nature 2001, 413, 597. doi: 10.1038/35098012 doi: 10.1038/35098012
12. [12]
  Goldsmid, H. J.; Douglas, R. W. Br. J. Appl. Phys. 1954, 5, 386. doi: 10.1088/0508-3443/5/11/303 doi: 10.1088/0508-3443/5/11/303
13. [13]
  Wright, D. Nature 1958, 181, 834. doi: 10.1038/181834a0 doi: 10.1038/181834a0
14. [14]
  Mcguire, M. A.; Reynolds, T. K.; Disalvo, F. J. Chem. Mater. 2005, 17, 2875. doi: 10.1021/cm050412c doi: 10.1021/cm050412c
15. [15]
  Liu, M. L.; Huang, F. Q.; Chen, L. D.; Chen, I. W. Appl. Phys. Lett. 2009, 94, 202103. doi: 10.1063/1.3130718 doi: 10.1063/1.3130718
16. [16]
  Larson, P.; Mahanti, S.; Sportouch, S.; Kanatzidis, M. G. Phys. Rev. B 1999, 59, 15660. doi: 10.1103/PhysRevB.59.15660 doi: 10.1103/PhysRevB.59.15660
17. [17]
  Cameron, J. M.; Hughes, R. W.; Zhao, Y.; Gregory, D. H. Chem. Soc. Rev. 2011, 40, 4099. doi: 10.1039/C0CS00132E doi: 10.1039/C0CS00132E
18. [18]
  Siddique, M.; Rahman, A. U.; Haq, B. U.; Iqbal, A.; Ahmad, A.; Ahmad, I. Comput. Condens. Matter 2017, 13, 111. doi: 10.1016/j.cocom.2017.10.003 doi: 10.1016/j.cocom.2017.10.003
19. [19]
  Funahashi, R.; Matsubara, I.; Sodeoka, S. Appl. Phys. Lett. 2000, 76, 2385. doi: 10.1063/1.126354 doi: 10.1063/1.126354
20. [20]
  Ohtaki, M.; Ogura, D.; Eguchi, K.; Arai, H. J. Mater. Chem. 1994, 4, 653. doi: 10.1039/JM9940400653 doi: 10.1039/JM9940400653
21. [21]
  Fu, C.; Zhu, T.; Pei, Y.; Xie, H.; Wang, H.; Snyder, G. J.; Liu, Y.; Liu, Y.; Zhao, X. Adv. Energy Mater. 2014, 4, 1400600. doi: 10.1002/aenm.201400600 doi: 10.1002/aenm.201400600
22. [22]
  Fu, C.; Zhu, T.; Liu, Y.; Xie, H.; Zhao, X. Energy Environ. Sci. 2015, 8, 216. doi: 10.1039/C4EE03042G doi: 10.1039/C4EE03042G
23. [23]
  Han, C.; Li, Z.; Dou, S. Chin. Sci. Bull. 2014, 59, 2073. doi: 10.1007/s11434-014-0237-2 doi: 10.1007/s11434-014-0237-2
24. [24]
  Yang, L.; Chen, Z. G.; Dargusch, M. S.; Zou, J. Adv. Energy Mater. 2018, 8, 1701797. doi: 10.1002/aenm.201701797 doi: 10.1002/aenm.201701797
25. [25]
  Hellman, O.; Abrikosov, I.; Simak, S. Phys. Rev. B 2011, 84, 180301. doi: 10.1103/PhysRevB.84.180301 doi: 10.1103/PhysRevB.84.180301
26. [26]
  Maughan, A. E.; Ganose, A. M.; Almaker, M. A.; Scanlon, D. O.; Neilson, J. R. Chem. Mater. 2018, 30, 3909. doi: 10.1021/acs.chemmater.8b01549 doi: 10.1021/acs.chemmater.8b01549
27. [27]
  Souvatzis, P.; Eriksson, O.; Katsnelson, M.; Rudin, S. Phys. Rev. Lett. 2008, 100, 095901. doi: 10.1103/PhysRevLett.100.095901 doi: 10.1103/PhysRevLett.100.095901
28. [28]
  Faizan, M.; Xie, J.; Murtaza, G.; Echeverría-Arrondo, C.; Alshahrani, T.; Bhamu, K. C.; Laref, A.; Mora-Seró, I.; Khan, S. H. Phys. Chem. Chem. Phys. 2021, 23, 4646. doi: 10.1039/d0cp05827k doi: 10.1039/d0cp05827k
29. [29]
  Jung, Y.; Lee, W.; Han, S.; Kim, B. S.; Yoo, S. J.; Jang, H. Adv. Mater. 2022, 2204872. doi: 10.1002/adma.202204872 doi: 10.1002/adma.202204872
30. [30]
  Liu, T.; Zhao, X.; Li, J.; Liu, Z.; Liscio, F.; Milita, S.; Schroeder, B. C.; Fenwick, O. Nat. Commun. 2019, 10, 5750. doi: 10.1038/s41467-019-13773-3 doi: 10.1038/s41467-019-13773-3
31. [31]
  Lee, C.; Hong, J.; Stroppa, A.; Whangbo, M. -H.; Shim, J. H. RSC Adv. 2015, 5, 78701. doi: 10.1039/C5RA12536G doi: 10.1039/C5RA12536G
32. [32]
  Russ, B.; Glaudell, A.; Urban, J. J.; Chabinyc, M. L.; Segalman, R. A. Nat. Rev. Mater. 2016, 1, 1. doi: 10.1038/natrevmats.2016.50 doi: 10.1038/natrevmats.2016.50
33. [33]
  Lin, S.; Yan, L.; Zhao, L.; Cai, Z.; Liu, Z.; Yang, B.; Yang, M.; Zhao, C. ACS Appl. Energy Mater. 2021, 4, 14508. doi: 10.1021/acsaem.1c03177 doi: 10.1021/acsaem.1c03177
34. [34]
  Mettan, X.; Pisoni, R.; Matus, P.; Pisoni, A.; JaćImović, J. I.; Náfrádi, B.; Spina, M.; Pavuna, D.; Forró, L.; Horváth, E. J. Phys. Chem. C 2015, 119, 11506. doi: 10.1021/acs.jpcc.5b03939 doi: 10.1021/acs.jpcc.5b03939
35. [35]
  Nozariasbmarz, A.; Poudel, B.; Li, W.; Kang, H. B.; Zhu, H.; Priya, S. iScience 2020, 23, 101340. doi: 10.1016/j.isci.2020.101340 doi: 10.1016/j.isci.2020.101340
36. [36]
  Wu, Y.; Nan, P.; Chen, Z.; Zeng, Z.; Lin, S.; Zhang, X.; Dong, H.; Chen, Z.; Gu, H.; Li, W. Research 2020, 2020, 8151059. doi: 10.34133/2020/8151059 doi: 10.34133/2020/8151059
37. [37]
  Mao, J.; Zhu, H.; Ding, Z.; Liu, Z.; Gamage, G. A.; Chen, G.; Ren, Z. Science 2019, 365, 495. doi: 10.1126/science.aax7792 doi: 10.1126/science.aax7792
38. [38]
  Stoumpos, C. C.; Kanatzidis, M. G. Adv. Mater. 2016, 28, 5778. doi: 10.1002/adma.201600265 doi: 10.1002/adma.201600265
39. [39]
  Filippetti, A.; Caddeo, C.; Delugas, P.; Mattoni, A. J. Phys. Chem. C. 2016, 120, 28472. doi: 10.1021/acs.jpcc.6b10278 doi: 10.1021/acs.jpcc.6b10278
40. [40]
  Feng, X.; Fan, Y.; Nomura, N.; Kikuchi, K.; Wang, L.; Jiang, W.; Kawasaki, A. Carbon 2017, 112, 169. doi: 10.1016/j.carbon.2016.11.012 doi: 10.1016/j.carbon.2016.11.012
41. [41]
  Al-Anazy, M. M.; Ali, M. A.; Bouzgarrou, S.; Murtaza, G.; Al-Muhimeed, T. I.; Alobaid, A. A.; Mera, A.; Mahmood, Q.; Nazir, G. Phys. Scr. 2021, 96, 125828. doi: 10.1088/1402-4896/ac297a doi: 10.1088/1402-4896/ac297a
42. [42]
  Bhui, A.; Ghosh, T.; Pal, K.; Rana, K. S; Kundu, K.; Soni, A.; Biswas, K. Chem. Mater. 2022, 34, 3301. doi: 10.1021/acs.chemmater.2c00084 doi: 10.1021/acs.chemmater.2c00084
43. [43]
  Albalawi, H.; Mustafa, G. M.; Saba, S.; Kattan, N. A.; Mahmood, Q.; Somaily, H. H.; Morsi, M.; Alharthi, S.; Amin, M. A. Mater. Today Commun. 2022, 32, 104083. doi: 10.1016/j.mtcomm.2022.104083 doi: 10.1016/j.mtcomm.2022.104083
44. [44]
  Fallah, M.; Milani Moghaddam, H. Mater. Sci. Semicond. Process. 2021, 133, 105984. doi: 10.1016/j.mssp.2021.105984 doi: 10.1016/j.mssp.2021.105984
45. [45]
  Li, J.; Hu, W.; Yang, J. J. Am. Chem. Soc. 2022, 144, 4448. doi: 10.1021/jacs.1c11887 doi: 10.1021/jacs.1c11887
46. [46]
  Bousahla, M. A.; Faizan, M.; Seddik, T.; Omran, S. B.; Khachai, H.; Laref, A.; Khenata, R.; Znaidia, S.; Boukhris, I.; Khan, S. H. Mater. Today Commun. 2022, 30, 103061. doi: 10.1016/j.mtcomm.2021.103061 doi: 10.1016/j.mtcomm.2021.103061
47. [47]
  Zeng, X.; Jiang, J.; Niu, G.; Sui, L.; Zhang, Y.; Wang, X.; Liu, X.; Chen, A.; Jin, M.; Yuan, K. J. Phys. Chem. Lett. 2022, 13, 9736. doi: 10.1021/acs.jpclett.2c02350 doi: 10.1021/acs.jpclett.2c02350
48. [48]
  Wu, H.; Shi, X. L.; Liu, W. D.; Gao, H.; Wang, D. Z.; Yin, L. C.; Liu, Q.; Chen, Z. G. Appl. Mater. Today 2022, 29, 101580. doi: 10.1016/j.apmt.2022.101580 doi: 10.1016/j.apmt.2022.101580
49. [49]
  Hsu, K. F.; Loo, S.; Guo, F.; Chen, W.; Dyck, J. S.; Uher, C.; Hogan, T.; Polychroniadis, E.; Kanatzidis, M. G. Science 2004, 303, 818. doi: 10.1126/science.1092963 doi: 10.1126/science.1092963
50. [50]
  Disalvo, F. J. Science 1999, 285, 703. doi: 10.1126/science.285.5428.703 doi: 10.1126/science.285.5428.703
51. [51]
  Poudel, B.; Hao, Q.; Ma, Y.; Lan, Y.; Minnich, A.; Yu, B.; Yan, X.; Wang, D.; Muto, A.; Vashaee, D. Science 2008, 320, 634. doi: 10.1126/science.1156446 doi: 10.1126/science.1156446
52. [52]
  Van Roekeghem, A.; Carrete, J.; Oses, C.; Curtarolo, S.; Mingo, N. Phys. Rev. X 2016, 6, 041061. doi: 10.1103/PhysRevX.6.041061 doi: 10.1103/PhysRevX.6.041061
53. [53]
  Faizan, M.; Bhamu, K.; Murtaza, G.; He, X.; Kulhari, N.; Al-Anazy, M. M.; Khan, S. H. Sci. Rep. 2021, 11, 1. doi: 10.1038/s41598-021-86145-x doi: 10.1038/s41598-021-86145-x
54. [54]
  Haque, M. A.; Kee, S.; Villalva, D. R.; Ong, W. L.; Baran, D. Adv. Sci. 2020, 7, 1903389. doi: 10.1002/advs.201903389 doi: 10.1002/advs.201903389
55. [55]
  Blaha, P.; Schwarz, K.; Madsen, G. K.; Kvasnicka, D.; Luitz, J. An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, Austria, 2001; pp. 1–302.
56. [56]
  Mokrousov. Y, Bihlmayer, G, Blugel, S. Phys. Rev. B 2006, 72, 045402. doi: 10.1103/PhysRevB.72.045402 doi: 10.1103/PhysRevB.72.045402
57. [57]
  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
58. [58]
  Tran, F.; Blaha, P. Phys. Rev. Lett. 2009, 102, 226401. doi: 10.1103/PhysRevLett.102.226401 doi: 10.1103/PhysRevLett.102.226401
59. [59]
  Camargo-Martínez, J.; Baquero, R. Phys. Rev. B 2012, 86, 195106. doi: 10.1103/PhysRevB.86.195106 doi: 10.1103/PhysRevB.86.195106
60. [60]
  Koller, D.; Tran, F.; Blaha, P. Phys. Rev. B 2012, 85, 155109. doi: 10.1103/PhysRevB.85.155109 doi: 10.1103/PhysRevB.85.155109
61. [61]
  Ziman, J. M. Principles of the Theory of Solids, 2nd ed.; Cambridge University Press: Cambridge, England, 1972; pp. 1–435.
62. [62]
  Madsen, G. K.; Singh, D. J. Comput. Phys. Commun. 2006, 175, 67. doi: 10.1016/j.cpc.2006.03.007 doi: 10.1016/j.cpc.2006.03.007
63. [63]
  Ashcroft, N. W.; Mermin, N. D. Solid State Physics, 1st ed.; Cengage Learning: Boston, United States, 1976; pp. 1–833.
64. [64]
  Werker, W. Recueil des Travaux Chimiques des Pays-Bas 1939, 58, 257. doi: 10.1002/recl.19390580309 doi: 10.1002/recl.19390580309
65. [65]
  Schüpp, B.; Heines, P.; Keller, H. L. Z. Anorg. Allg. Chem 2000, 626, 202. doi: 10.1002/(SICI)1521-3749(200001)626:1 doi: 10.1002/(SICI)1521-3749(200001)626:1
66. [66]
  Thiele, G.; Mrozek, C.; Kämmerer, D.; Wittmann, K. Z. fur Naturforsch. B 1983, 38, 905. doi: 10.1515/znb-1983-0802 doi: 10.1515/znb-1983-0802
67. [67]
  Cai, Y.; Xie, W.; Ding, H.; Chen, Y.; Thirumal, K.; Wong, L. H.; Mathews, N.; Mhaisalkar, S. G.; Sherburne, M.; Asta, M. Chem. Mater. 2017, 29, 7740. doi: 10.1021/acs.chemmater.7b02013 doi: 10.1021/acs.chemmater.7b02013
68. [68]
  Born, M.; Huang, K.; Lax, M. Am. J. Phys. 1955, 23, 474. doi: 10.1119/1.1934059 doi: 10.1119/1.1934059
69. [69]
  Voigt, W. Ann. Phys. 1889, 274, 573. doi: 10.1002/andp.18892741206 doi: 10.1002/andp.18892741206
70. [70]
  Reuß, A. J. Appl. Math. Mech. 1929, 9, 49. doi: 10.1002/zamm.19290090104 doi: 10.1002/zamm.19290090104
71. [71]
  Hill, R. Sect. A 1952, 65, 349. doi: 10.1088/0370-1298/65/5/307 doi: 10.1088/0370-1298/65/5/307
72. [72]
  Pugh, S. London Edinburgh Philos. Mag. J. Sci. 1954, 45, 823. doi: 10.1080/14786440808520496 doi: 10.1080/14786440808520496
73. [73]
  Tvergaard, V.; Hutchinson, J. W. J. Am. Ceram. Soc. 1988, 71, 157. doi: 10.1111/j.1151-2916.1988.tb05022.x doi: 10.1111/j.1151-2916.1988.tb05022.x
74. [74]
  Pettifor, D. Mater. Sci. Technol. 1992, 8, 345. doi: 10.1179/mst.1992.8.4.345 doi: 10.1179/mst.1992.8.4.345
1. [1]
  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
2. [2]
  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
3. [3]
  Haoyang Wang , Ronghao Zhang , Yanlun Ren , Li Zhang . A convenient method for measuring gas-liquid volumetric mass transfer coefficient in micro reactors. Chinese Chemical Letters, 2024, 35(4): 108833-. doi: 10.1016/j.cclet.2023.108833
4. [4]
  Shu-Ran Xu , Fang-Xing Xiao . Metal halide perovskites quantum dots: Synthesis, and modification strategies for solar CO2 conversion. Chinese Journal of Structural Chemistry, 2023, 42(12): 100173-100173. doi: 10.1016/j.cjsc.2023.100173
5. [5]
  Xingwen Cheng , Haoran Ren , Jiangshan Luo . Boosting the self-trapped exciton emission in vacancy-ordered double perovskites via supramolecular assembly. Chinese Journal of Structural Chemistry, 2024, 43(6): 100306-100306. doi: 10.1016/j.cjsc.2024.100306
6. [6]
  Xin Dong , Tianqi Chen , Jing Liang , Lei Wang , Huajie Wu , Zhijin Xu , Junhua Luo , Li-Na Li . Structure design of lead-free chiral-polar perovskites for sensitive self-powered X-ray detection. Chinese Journal of Structural Chemistry, 2024, 43(6): 100256-100256. doi: 10.1016/j.cjsc.2024.100256
7. [7]
  Pan Liu , Yanming Sun , Alberto J. Fernández-Carrión , Bowen Zhang , Hui Fu , Lunhua He , Xing Ming , Congling Yin , Xiaojun Kuang . Bismuth-based halide double perovskite Cs₂KBiCl₆: Disorder and luminescence. Chinese Chemical Letters, 2024, 35(5): 108641-. doi: 10.1016/j.cclet.2023.108641
8. [8]
  Yu Pang , Min Wang , Ning-Hua Yang , Min Xue , Yong Yang . One-pot synthesis of a giant twisted double-layer chiral macrocycle via [4 + 8] imine condensation and its X-ray structure. Chinese Chemical Letters, 2024, 35(10): 109575-. doi: 10.1016/j.cclet.2024.109575
9. [9]
  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
10. [10]
  Hanqing Zhang , Xiaoxia Wang , Chen Chen , Xianfeng Yang , Chungli Dong , Yucheng Huang , Xiaoliang Zhao , Dongjiang Yang . Selective CO2-to-formic acid electrochemical conversion by modulating electronic environment of copper phthalocyanine with defective graphene. Chinese Journal of Structural Chemistry, 2023, 42(10): 100089-100089. doi: 10.1016/j.cjsc.2023.100089
11. [11]
  Kexin Yuan , Yulei Liu , Haoran Feng , Yi Liu , Jun Cheng , Beiyang Luo , Qinglian Wu , Xinyu Zhang , Ying Wang , Xian Bao , Wanqian Guo , Jun Ma . Unlocking the potential of thin-film composite reverse osmosis membrane performance: Insights from mass transfer modeling. Chinese Chemical Letters, 2024, 35(5): 109022-. doi: 10.1016/j.cclet.2023.109022
12. [12]
  Tian Feng , Yun-Ling Gao , Di Hu , Ke-Yu Yuan , Shu-Yi Gu , Yao-Hua Gu , Si-Yu Yu , Jun Xiong , Yu-Qi Feng , Jie Wang , Bi-Feng Yuan . Chronic sleep deprivation induces alterations in DNA and RNA modifications by liquid chromatography-mass spectrometry analysis. Chinese Chemical Letters, 2024, 35(8): 109259-. doi: 10.1016/j.cclet.2023.109259
13. [13]
  Jianmei Han , Peng Wang , Hua Zhang , Ning Song , Xuguang An , Baojuan Xi , Shenglin Xiong . Performance optimization of chalcogenide catalytic materials in lithium-sulfur batteries: Structural and electronic engineering. Chinese Chemical Letters, 2024, 35(7): 109543-. doi: 10.1016/j.cclet.2024.109543
14. [14]
  Cheng Guo , Xiaoxiao Zhang , Xiujuan Hong , Yiqiu Hu , Lingna Mao , Kezhi Jiang . Graphene as adsorbent for highly efficient extraction of modified nucleosides in urine prior to liquid chromatography-tandem mass spectrometry analysis. Chinese Chemical Letters, 2024, 35(4): 108867-. doi: 10.1016/j.cclet.2023.108867
15. [15]
  Yan Cheng , Hai-Quan Yao , Ya-Di Zhang , Chao Shi , Heng-Yun Ye , Na Wang . Nitrate-bridged hybrid organic-inorganic perovskites. Chinese Journal of Structural Chemistry, 2024, 43(9): 100358-100358. doi: 10.1016/j.cjsc.2024.100358
16. [16]
  Ling-Hao Zhao , Hai-Wei Yan , Jian-Shuang Jiang , Xu Zhang , Xiang Yuan , Ya-Nan Yang , Pei-Cheng Zhang . Effective assignment of positional isomers in dimeric shikonin and its analogs by ¹H NMR spectroscopy. Chinese Chemical Letters, 2024, 35(5): 108863-. doi: 10.1016/j.cclet.2023.108863
17. [17]
  Yihao Zhang , Yang Jiao , Xianchao Jia , Qiaojia Guo , Chunying Duan . Highly effective self-assembled porphyrin MOCs nanomaterials for enhanced photodynamic therapy in tumor. Chinese Chemical Letters, 2024, 35(5): 108748-. doi: 10.1016/j.cclet.2023.108748
18. [18]
  Yan Zou , Yin-Shuang Hu , Deng-Hui Tian , Hong Wu , Xiaoshu Lv , Guangming Jiang , Yu-Xi Huang . Tuning the membrane rejection behavior by surface wettability engineering for an effective water-in-oil emulsion separation. Chinese Chemical Letters, 2024, 35(6): 109090-. doi: 10.1016/j.cclet.2023.109090
19. [19]
  Kuangdi Luo , Yang Qin , Xuehao Zhang , Hanxu Ji , Heao Zhang , Jiangtian Li , Xianjin Xiao , Xinyu Wang . Regulable toehold lock for the effective control of strand displacement reaction sequence and circuit leakage. Chinese Chemical Letters, 2024, 35(7): 109104-. doi: 10.1016/j.cclet.2023.109104
20. [20]
  Ji Liu , Dongsheng He , Tianjiao Hao , Yumin Hu , Yan Zhao , Zhen Li , Chang Liu , Daquan Chen , Qiyue Wang , Xiaofei Xin , Yan Shen . Gold mineralized "hybrid nanozyme bomb" for NIR-II triggered tumor effective permeation and cocktail therapy. Chinese Chemical Letters, 2024, 35(9): 109296-. doi: 10.1016/j.cclet.2023.109296

Get Citation

PDF

XML

Metrics

PDF Downloads(23)
Abstract views(1287)
HTML views(76)

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

Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A2BX6: A DFT Study

Metrics

通讯作者: 陈斌, bchen63@163.com

Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A₂BX₆: A DFT Study