卤化物
电负性
八面体
化学
单晶
密度泛函理论
无机化学
离子键合
Crystal(编程语言)
带材弯曲
异质结
金属卤化物
结晶学
材料科学
晶体结构
离子
计算化学
光电子学
有机化学
计算机科学
程序设计语言
作者
Zhizai Li,Shenghuan Shi,Guoqiang Peng,Yuping Wu,Hang Xie,Haoxu Wang,Zhenhua Li,Zhiwen Jin
出处
期刊:Nano Letters
[American Chemical Society]
日期:2023-10-20
卷期号:23 (21): 9972-9979
被引量:2
标识
DOI:10.1021/acs.nanolett.3c03062
摘要
Metal-free perovskitoids (MFPs) with N2H5+ as B-site component possess higher crystal density and hydrogen bonding networks and have been recently expanded into X-ray detection. However, research on this material is in its infancy and lacks an understanding of the function of halide components on physical properties and device performance. Here, N2H5-based MFP single crystals (SCs) with different halides are fabricated, and the influence of halides on the crystal structure, band nature, charge transport characteristics, and final device performance is actively explored. Based on theory and experiments, the tolerance factor and octahedral factor jointly determine the octahedral composition. Further, halides with different electronegativities and ionic radii also affect octahedral distortion and energy band bending, further influencing carrier transport and device performance. Finally, a sensitivity of 1284 μC Gyair-1 cm-2 and low detection limits (LoD) of 5.62 μGyair s-1 were obtained by the Br-based device due to its superior physical properties.
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