Theoretical study on order-disorder phase transition of CH3NH3PbCl3

doi:10.1088/1674-1056/ab478d

中国物理B ›› 2019, Vol. 28 ›› Issue (11): 116105-116105.doi: 10.1088/1674-1056/ab478d

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

Theoretical study on order-disorder phase transition of CH₃NH₃PbCl₃

Jing Chang(常静), Zhen-Yi Jiang(姜振益), Qi Song(宋齐), Lei Chen(陈磊), Yan-Min Lin(林彦明), Bo Zhou(周波)

1 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi'an 710069, China;
2 Multidisciplinary Materials Research Center, Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an 710054, China

收稿日期:2019-04-18 修回日期:2019-09-23 出版日期:2019-11-05 发布日期:2019-11-05
通讯作者: Zhen-Yi Jiang E-mail:jiangzy@nwu.edu.cn,jiang_zhenyi@hotmail.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51572219, 51872227, 11204239, and 11447030), the Project of Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2015JM1018, 2013JQ1018, 15JK1759, and 15JK1714), and the Science Foundation of Northwest University of China (Grant No. 12NW06).

Theoretical study on order-disorder phase transition of CH₃NH₃PbCl₃

Jing Chang(常静)¹, Zhen-Yi Jiang(姜振益)^1,2, Qi Song(宋齐)¹, Lei Chen(陈磊)¹, Yan-Min Lin(林彦明)¹, Bo Zhou(周波)¹

1 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi'an 710069, China;
2 Multidisciplinary Materials Research Center, Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an 710054, China

Received:2019-04-18 Revised:2019-09-23 Online:2019-11-05 Published:2019-11-05
Contact: Zhen-Yi Jiang E-mail:jiangzy@nwu.edu.cn,jiang_zhenyi@hotmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51572219, 51872227, 11204239, and 11447030), the Project of Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2015JM1018, 2013JQ1018, 15JK1759, and 15JK1714), and the Science Foundation of Northwest University of China (Grant No. 12NW06).

摘要/Abstract

摘要： Order-disorder phase transitions for CH₃NH₃PbCl₃ are studied with density functional theory. Our calculations show that the disorder is manifested in two aspects in the cubic phase, namely, the disorder of orientation and rotation of organic groups. Organic groups of[CH₃] and[NH₃] in cubic crystals can easily rotate around its C₃ axis. At the same time,[CH₃NH₃]⁺ organic groups can also orient to different spatial directions due to the weak interactions between organic group and inorganic frame. Our results show that its possible phase transition path starts from the deviation of organic groups from the crystal c-axis. Its structural transition changes from disordered cubic phase to hydrogen-only disordered tetragonal structure in the process of decreasing symmetry. The disordered high temperature cubic phase can be expressed as a statistical average of substructures we rebuilt. The electrostatic repulsive force between adjacent organic groups triggers out the formation of low temperature phase on cooling.

关键词: order-disorder state, phase transition, rotation barrier, dipole interaction

Abstract: Order-disorder phase transitions for CH₃NH₃PbCl₃ are studied with density functional theory. Our calculations show that the disorder is manifested in two aspects in the cubic phase, namely, the disorder of orientation and rotation of organic groups. Organic groups of[CH₃] and[NH₃] in cubic crystals can easily rotate around its C₃ axis. At the same time,[CH₃NH₃]⁺ organic groups can also orient to different spatial directions due to the weak interactions between organic group and inorganic frame. Our results show that its possible phase transition path starts from the deviation of organic groups from the crystal c-axis. Its structural transition changes from disordered cubic phase to hydrogen-only disordered tetragonal structure in the process of decreasing symmetry. The disordered high temperature cubic phase can be expressed as a statistical average of substructures we rebuilt. The electrostatic repulsive force between adjacent organic groups triggers out the formation of low temperature phase on cooling.

Key words: order-disorder state, phase transition, rotation barrier, dipole interaction

中图分类号: (Structural modeling: serial-addition models, computer simulation)

61.43.Bn

64.70.kt (Molecular crystals) 61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)

常静, 姜振益, 宋齐, 陈磊, 林彦明, 周波. Theoretical study on order-disorder phase transition of CH₃NH₃PbCl₃[J]. 中国物理B, 2019, 28(11): 116105-116105.

Jing Chang(常静), Zhen-Yi Jiang(姜振益), Qi Song(宋齐), Lei Chen(陈磊), Yan-Min Lin(林彦明), Bo Zhou(周波). Theoretical study on order-disorder phase transition of CH₃NH₃PbCl₃[J]. Chin. Phys. B, 2019, 28(11): 116105-116105.

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Theoretical study on order-disorder phase transition of CH₃NH₃PbCl₃

Theoretical study on order-disorder phase transition of CH₃NH₃PbCl₃

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