CH_(3)NH_(3)HgI_(3)晶体的形貌模拟与结构分析  

Morphology Simulation and Structure Analysis of CH_(3)NH_(3)HgI_(3) Crystal

作　　者：姚明 韩璐玉 白伟 朱金萌 许岗[1] YAO Ming;HAN Luyu;BAI Wei;ZHU Jinmeng;XU Gang(School of Materials Science and Chemical Engineering,Xi’an Technological University,Xi’an 710021,China)

机构地区：[1]西安工业大学材料与化工学院,西安710021

出　　处：《西安工业大学学报》2021年第3期263-268,共6页Journal of Xi’an Technological University

基　　金：国家自然科学基金(52002304);陕西省大学生创新创业训练计划项目(S201910702004)。

摘　　要：为探究有机金属卤化物CH_(3)NH_(3)HgI_(3)晶体的结构和形貌,采用MS软件的BFDH模型模拟了CH_(3)NH_(3)HgI_(3)晶体形貌,利用封端法辅助切面法计算了其重要晶面的附着能(E_(hkl)^(att)),利用WinXMorph软件模拟并分析了其主要晶面在不同生长速率比下可能产生的晶核形貌。结果表明:BFDH模型得到的CH_(3)NH_(3)HgI_(3)晶面重要性与封端法辅助切面法模拟结果一致,均为(100)>(002)>(011)>(110),表明了CH 3NH 3HgI 3晶体平衡态下的基本形貌特征;形核阶段晶核的随机形貌存在针状、柱状和块状晶体;沿[HgI_(4)]^(2-)四面体链延伸方向,CH_(3)NH_(3)HgI_(3)易于形成针状或柱状的晶体形貌。In order to investigate the structure and morphology of the organo-metallic halide CH 3NH 3HgI 3 crystal,the morphology of CH_(3)NH_(3)HgI_(3) crystal was simulated with the BFDH model in MS software.The attachment energy(E_(hkl)^(att))of the crystal surfaces of CH_(3)NH_(3)HgI_(3) was simulated by the sealed end assisted section method.The morphology of the nuclei of crystal planes at different growth rates were simulated with the WinXMorph software.The results show that the importance of the main crystal planes is(100)>(002)>(011)>(110),which is consistent with the simulation results obtained by the sealed end method assisted section method.In the nucleation stage,the acicular,columnar,and massive crystals are formed at random.According to the theory of PBC,CH_(3)NH_(3)HgI_(3) tends to form acicular or columnar crystal morphology along the extension direction of[HgI_(4)]^(2-)tetrahedron chain.

关 键 词：CH 3NH 3HgI 3晶体 晶体形貌 附着能 BFDH模型 封端法辅助切面法 

分 类 号：O782[理学—晶体学]