{"id":201463,"date":"2020-05-24T06:29:24","date_gmt":"2020-05-23T22:29:24","guid":{"rendered":"\/\/m.iemloyee.com\/?p=201463"},"modified":"2020-05-23T21:29:44","modified_gmt":"2020-05-23T13:29:44","slug":"%e7%9b%98%e7%82%b9dft%e6%a8%a1%e6%8b%9f%e5%a6%82%e4%bd%95%e5%9c%a8%e9%92%99%e9%92%9b%e7%9f%bf%e9%a1%b6%e5%88%8a%e4%b8%ad%e5%a4%a7%e5%b1%95%e5%ae%8f%e5%9b%be","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=201463","title":{"rendered":"\u76d8\u70b9DFT\u6a21\u62df\u5982\u4f55\u5728\u9499\u949b\u77ff\u9876\u520a\u4e2d\u5927\u5c55\u5b8f\u56fe"},"content":{"rendered":"

1\u3001DFT\u7b80\u4ecb<\/b><\/strong><\/p>\n

\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(Density functional theory)\uff0c\u7f29\u5199\u4e3aDFT\u3002\u5b83\u662f\u4e00\u79cd\u7814\u7a76\u591a\u7535\u5b50\u7cfb\u7edf\u7684\u7535\u5b50\u7ed3\u6784\u662f\u4e00\u79cd\u91cf\u5b50\u529b\u5b66\u65b9\u6cd5\u3002\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u5728\u7269\u7406\u548c\u5316\u5b66\u4e2d\u6709\u7740\u5e7f\u6cdb\u7684\u5e94\u7528\uff0c\u7279\u522b\u662f\u5728\u5206\u5b50\u548c\u51dd\u805a\u6001\u6027\u8d28\u7684\u7814\u7a76\u4e2d\u3002\u5b83\u662f\u51dd\u805a\u6001\u7269\u7406\u3001\u8ba1\u7b97\u6750\u6599\u79d1\u5b66\u548c\u8ba1\u7b97\u5316\u5b66\u9886\u57df\u6700\u5e38\u7528\u7684\u65b9\u6cd5\u4e4b\u4e00\u3002\u7ecf\u5178\u7684\u7535\u5b50\u7ed3\u6784\u7406\u8bbaDFT\u65b9\u6cd5\uff0c\u5982hartree-fock\u548chartree-fock\u65b9\u6cd5\uff0c\u90fd\u662f\u57fa\u4e8e\u590d\u6742\u7684\u591a\u7535\u5b50\u6ce2\u51fd\u6570\u3002\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u4e3b\u8981\u76ee\u6807\u662f\u7528\u7535\u5b50\u5bc6\u5ea6\u4f5c\u4e3a\u57fa\u672c\u91cf\u6765\u4ee3\u66ff\u6ce2\u51fd\u6570\u3002\u7531\u4e8e\u591a\u7535\u5b50\u6ce2\u51fd\u6570\u67093N\u4e2a\u53d8\u91cf(N\u662f\u7535\u5b50\u7684\u6570\u91cf\uff0c\u6bcf\u4e2a\u7535\u5b50\u5305\u542b3\u4e2a\u7a7a\u95f4\u53d8\u91cf)\uff0c\u800c\u7535\u5b50\u5bc6\u5ea6\u53ea\u662f3\u4e2a\u53d8\u91cf\u7684\u51fd\u6570\uff0c\u56e0\u6b64\u5728\u6982\u5ff5\u4e0a\u548c\u5b9e\u9645\u64cd\u4f5c\u4e0a\u90fd\u66f4\u65b9\u4fbf\u3002<\/p>\n

DFT\u7684\u6750\u6599\u79d1\u5b66\u8ba1\u7b97\u4e0e\u4eff\u771f\u65b9\u6cd5\u4e0d\u4ec5\u53ef\u4ee5\u7814\u7a76\u73b0\u6709\u6750\u6599\uff0c\u800c\u4e14\u53ef\u4ee5\u5bf9\u65b0\u6750\u6599\u8fdb\u884c\u9884\u6d4b\u3002DFT\u8ba1\u7b97\u662f\u4e00\u95e8\u4ea4\u53c9\u5b66\u79d1\uff0c\u5f80\u5f80\u5c06\u8ba1\u7b97\u548c\u6750\u6599\u5b66\u79d1\u7684\u5b9e\u9a8c\u7ed3\u5408\u5728\u4e00\u8d77\uff0c\u4e92\u76f8\u8865\u5145\u3002\u53ef\u4ee5\u7814\u7a76\u6750\u6599\u7684\u7ed3\u6784\uff0c\u7ed3\u6784\u53c2\u6570(\u952e\u957f\u3001\u952e\u89d2\u3001\u6676\u683c\u53c2\u6570\u3001\u539f\u5b50\u4f4d\u7f6e)\uff0c\u7a33\u5b9a\u7684\u6784\u8c61,\u8868\u9762\u80fd\u91cf\u3001\u8868\u9762\u5438\u9644\u80fd\u3001\u8868\u9762\u80fd\u3001\u8868\u9762\u91cd\u5efa\u3001\u7f3a\u9677\u548c\u5176\u4ed6\u7ed3\u6784,\u6750\u6599\/\u80fd\u6e90\/\u5316\u5b66\u53ca\u5176\u76f8\u5173\u7684\u5b66\u79d1\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u30021<\/sup><\/p>\n

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2\u3001DFT\u5728\u9499\u949b\u77ff\u4e2d\u6709\u673a\u9633\u79bb\u5b50\u758f\u6c34\u6027\u7684\u5e94\u7528<\/b><\/strong>\u00a0<\/b><\/strong><\/p>\n

\u534e\u76db\u987f\u5927\u5b66\u7684Alex K.-Y. Jen\u6559\u63882<\/sup>\u901a\u8fc7\u5bf9\u6bd4\u4e0d\u540c\u53d6\u4ee3\u57fa\u7684\u6709\u673a\u95f4\u9694\u9633\u79bb\u5b50\uff0c\u4ece\u800c\u63a2\u7a76\u53d6\u4ee3\u57fa\u5bf9\u9499\u949b\u77ff\u6027\u80fd\u7684\u5f71\u54cd\u3002\u4ee5PEA\u3001F-PEA\u3001\u4ee5\u53caMeO-PEA\u4e3a\u4f8b\uff0c\u5bf9quais-2D\u9499\u949b\u77ff\u7684\u5149\u7535\u6027\u8d28\u548c\u7a33\u5b9a\u6027\u8fdb\u884c\u4e86\u7814\u7a76\u3002<\/p>\n

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\u56fe2\uff1a\u9499\u949b\u77ff\u7684DFT\u6a21\u62df3<\/sup><\/p>\n

\"\"<\/p>\n

(A) BAB – FAPbI3<\/sub>\u548cPEA – FAPbI3<\/sub>\u7684\u7ed3\u6784\u793a\u610f\u56fe\uff0c\u6709\u673a\u9633\u79bb\u5b50\u7684\u89e3\u79bb\u548c\u8303\u5fb7\u534e\u529b\u4e4b\u95f4\u7684\u5173\u7cfb\u3002(B)\u8ba1\u7b97PbI6<\/sub>-BAB\u3001PbI6<\/sub>-PEA\u4e0eFAPbI3<\/sub>\u4e4b\u95f4\u7684\u7ed3\u5408\u80fd\u3002(C) \u8ba1\u7b97PbI6<\/sub>-BAB\u3001PbI6<\/sub>-PEA\u4e0eFAPbI3<\/sub>\u4e4b\u95f4\u7684\u89e3\u79bb\u80fd\u3002<\/p>\n

4\u3001DFT\u5728\u8ba1\u7b97\u9499\u949b\u77ff\u5f62\u6210\u80fd\u4e2d\u7684\u5e94\u7528<\/b><\/strong><\/p>\n

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 <\/p>\n

7\u3001<\/b><\/strong>\u53c2\u8003\u6587\u732e<\/b><\/strong><\/p>\n

1. \u767e\u5ea6\u767e\u79d1<\/p>\n

2. Fu, W.; Liu, H.; Shi, X.; Zuo, L.; Li, X.; Jen, A. K. Y., Tailoring the Functionality of Organic Spacer Cations for Efficient and Stable Quasi\u20102D Perovskite Solar Cells. Advanced Functional Materials 2019, 29 (25), 1900221.<\/p>\n

3. Shang, Y.; Liao, Y.; Wei1, Q.; Wang, Z.; Xiang, B.; Ke, Y.; Liu, W.; Ning, Z., Highly stable hybrid perovskite light-emitting diodes based on Dion-Jacobson structure. 2019.<\/p>\n

4. Hu, J.; Oswald, I. W. H.; Stuard, S. J.; Nahid, M. M.; Zhou, N.; Williams, O. F.; Guo, Z.; Yan, L.; Hu, H.; Chen, Z.; Xiao, X.; Lin, Y.; Yang, Z.; Huang, J.; Moran, A. M.; Ade, H.; Neilson, J. R.; You, W., Synthetic control over orientational degeneracy of spacer cations enhances solar cell efficiency in two-dimensional perovskites. Nature Communications 2019, 10 (1).<\/p>\n

5. Li, N.; Qiu, Z.; LiY, L.; Liu, u.; Zhou, H., Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells. 2019.<\/p>\n

6. Zhou, Q.; Liang, L.; Hu, J.; Cao, B.; Yang, L.; Wu, T.; Li, X.; Zhang, B.; Gao, P., High\u2010Performance Perovskite Solar Cells with Enhanced Environmental Stability ased on a (p-FC6<\/sub>H4<\/sub>C2<\/sub>H4<\/sub>NH3<\/sub>)2[PbI4<\/sub>] Capping Layer. Advanced Energy Materials 2019, 9 (12), 1802595.<\/p>\n

\u672c\u6587\u7531crystal\u4f9b\u7a3f\u3002<\/p>\n

\u672c\u5185\u5bb9\u4e3a\u4f5c\u8005\u72ec\u7acb\u89c2\u70b9\uff0c\u4e0d\u4ee3\u8868\u6750\u6599\u4eba\u7f51\u7acb\u573a\u3002<\/p>\n

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