{"id":151532,"date":"2018-08-21T10:47:08","date_gmt":"2018-08-21T02:47:08","guid":{"rendered":"\/\/m.iemloyee.com\/?p=151532"},"modified":"2018-08-21T10:47:08","modified_gmt":"2018-08-21T02:47:08","slug":"%e9%aa%8c%e8%af%81%e5%ae%9e%e9%aa%8c%e5%92%8c%e7%90%86%e8%ae%ba%e6%a8%a1%e6%8b%9f%e7%9a%84%e7%bb%93%e5%90%88-%e5%8f%af%e4%bb%a5%e7%94%a8%e8%bf%99%e4%b8%89%e7%a7%8d%e6%a8%a1%e6%8b%9f%e6%89%8b%e6%ae%b5","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=151532","title":{"rendered":"\u9a8c\u8bc1\u5b9e\u9a8c\u548c\u7406\u8bba\u6a21\u62df\u7684\u7ed3\u5408 \u53ef\u4ee5\u7528\u8fd9\u4e09\u79cd\u6a21\u62df\u624b\u6bb5"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/p>\n

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\u7136\u800c\uff0c \u5b9e\u9a8c\u4e0e\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u76f8\u7ed3\u5408\u6700\u5927\u7684\u95ee\u9898\u5728\u4e8e\u5176\u5339\u914d\u7a0b\u5ea6\u3002\u4e00\u4e2a\u5931\u8d25\u7684\u6587\u7ae0\u5f80\u5f80\u7406\u8bba\u90e8\u5206\u548c\u5b9e\u9a8c\u90e8\u5206\u9a74\u5507\u4e0d\u5bf9\u9a6c\u5634\u3002\u6709\u4e9b\u53ea\u662f\u751f\u642c\u786c\u5957\uff0c\u800c\u53e6\u5916\u6709\u4e9b\u5f88\u96be\u8bf4\u670d\u8bfb\u8005\u7406\u8bba\u6a21\u578b\u53cd\u6620\u4e86\u5b9e\u9a8c\u4e2d\u7684\u771f\u5b9e\u7684\u60c5\u51b5\u3002\u8fd9\u4e00\u65b9\u9762\u56e0\u4e3a\u7b2c\u4e00\u6027\u539f\u5b50\u662f\u57fa\u4e8e\u6307\u5b9a\u7684\u539f\u5b50\u7ed3\u6784\u548c\u539f\u5b50\u5bf9\u5e94\u7684\u7535\u5b50\u6216\u7535\u8377\u6570\u91cf\u8fdb\u884c\u7684\u8ba1\u7b97\u6a21\u62df\uff0c\u800c\u5b9e\u9a8c\u4e0a\u65e0\u8bba\u662f\u539f\u5b50\u7ed3\u6784\u8fd8\u662f\u7535\u5b50\u7ed3\u6784\u90fd\u5f88\u96be\u76f4\u63a5\u7528\u8089\u773c\u770b\u5230\u3002\u540c\u65f6\uff0c\u867d\u7136\u5fae\u89c2\u5c3a\u5ea6\u4e0a\u7684\u539f\u5b50\u53ca\u7535\u5b50\u7684\u884c\u4e3a\u6700\u7ec8\u4f1a\u5f71\u54cd\u6750\u6599\u6027\u8d28\u3002\u53ef\u662f\u5f53\u6211\u4eec\u5f97\u5230\u4e00\u79cd\u6750\u6599\u6027\u80fd\u4e4b\u540e\uff0c\u4ed6\u53ef\u80fd\u7684\u539f\u5b50\u53ca\u7535\u5b50\u7684\u884c\u4e3a\u5374\u53ef\u80fd\u6709\u5f88\u591a\u79cd\u53ef\u80fd\u3002\u4e00\u4e2a\u597d\u7684\u7406\u8bba\u4e0e\u5b9e\u9a8c\u7ed3\u5408\u7684\u5de5\u4f5c\uff0c\u5fc5\u987b\u89e3\u51b3\u7684\u4e00\u4e2a\u91cd\u8981\u95ee\u9898\u5c31\u662f\u5982\u4f55\u8bc1\u660e\u7406\u8bba\u6a21\u578b\u548c\u5b9e\u9a8c\u7ed3\u679c\u7684\u76f8\u5173\u6027\u3002<\/p>\n

\u90a3\u4e48\u6709\u4ec0\u4e48\u65b9\u6cd5\u80fd\u591f\u76f4\u63a5\u8bc1\u660e\u8ba1\u7b97\u7684\u6a21\u578b\u548c\u5b9e\u9a8c\u7684\u76f8\u5173\u6027\u5462\uff1f\u5f53\u7136\u5c31\u662f\u76f4\u63a5\u6839\u636e\u8ba1\u7b97\u6a21\u578b\u7684\u53c2\u6570\u53bb\u6a21\u62df\u51fa\u5b9e\u9a8c\u8868\u5f81\u7684\u56fe\u50cf\u3002\u5982\u679c\u6a21\u62df\u51fa\u6765\u7684\u8868\u5f81\u56fe\u50cf\u548c\u5b9e\u9a8c\u76f8\u5339\u914d\uff0c\u90a3\u4e48\u7406\u8bba\u6a21\u578b\u7684\u5408\u7406\u6027\u4e5f\u5c31\u6bcb\u5eb8\u7f6e\u7591\u3002\u800c\u5728\u7b2c\u4e00\u6027\u539f\u7406\u7684\u8ba1\u7b97\u8f6f\u4ef6\u4e4b\u4e2d\uff0cVASP\u5177\u5907\u76f8\u5bf9\u5168\u9762\u7684\u529f\u80fd\u6a21\u5757\u4ee5\u53ca\u9c81\u68d2\u6027\uff0c\u4ee5\u53ca\u5927\u91cf\u7684\u7528\u6237\u793e\u7fa4\u8d44\u6e90\uff0c\u4ece\u800c\u662f\u6750\u6599\u8868\u5f81\u6a21\u62df\u7684\u7406\u60f3\u9009\u62e91<\/sup>\u3002\u5229\u7528VASP\u8fdb\u884c\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\uff0c\u4e3b\u8981\u80fd\u591f\u6a21\u62df\u4ee5\u4e0b\u51e0\u79cd\u5b9e\u9a8c\u8868\u5f81\u624b\u6bb5\u3002<\/p>\n

    \n
  1. <\/b>\u6676\u4f53\u7ed3\u6784\u7684\u8868\u5f81\uff1a<\/b><\/strong><\/li>\n<\/ol>\n

    \u6bd4\u5982XRD,TEM\u548cSTEM\u7b49\u7b49\uff0c\u8fd9\u7c7b\u8868\u5f81\u7684\u57fa\u672c\u539f\u7406\u4fbf\u662f\u901a\u8fc7\u6d4b\u91cfX\u5c04\u7ebf\u6216\u8005\u7535\u5b50\u675f\u4e0e\u6676\u4f53\u7ed3\u6784\u7684\u76f8\u4e92\u4f5c\u7528\u6765\u83b7\u5f97\u6750\u6599\u6676\u4f53\u5185\u90e8\u7684\u539f\u5b50\u6392\u5e03\u4fe1\u606f\u3002\u6b64\u7c7b\u7684\u56fe\u50cf\u6a21\u62df\u4e3b\u8981\u5728\u4e8e\u9884\u6d4b\u539f\u5b50\u7ec4\u6210\u7684\u6676\u4f53\u7ed3\u6784(Crystal Structure)\uff0c\u70b9\u9635(Lattice)\u4ee5\u53ca\u5360\u4f4d\u60c5\u51b5(Occupancy)\u3002\u6700\u540e\u53ef\u80fd\u8fd8\u9700\u8981\u8f85\u52a9\u4e00\u4e9b\u6210\u50cf\u7684\u886c\u5ea6\u6a21\u62df\u5c31\u53ef\u4ee5\u91cd\u590d\u51fa\u5bf9\u5e94\u6750\u6599\u5728\u5b9e\u9a8c\u4e2d\u7684\u6210\u50cf\u60c5\u51b5\u3002\u4ee5XRD\u6210\u50cf\u4e3a\u4f8b\uff0cXRD \u7684\u884d\u5c04\u5cf0\u7684\u4f4d\u7f6e\u4e0e\u6750\u6599\u67d0\u4e2a\u6676\u9762\u7fa4(hkl<\/i><\/em>)\u4e2d\u7684\u5c42\u95f4\u8ddd\u6ee1\u8db3Bragg\u2019s Law\uff1a<\/p>\n

    \"\"<\/p>\n

    \u540c\u65f6XRD\u884d\u5c04\u7684\u5f3a\u5ea6\u4e0e\u7ed3\u6784\u56e0\u5b50\u6ee1\u8db3\u5173\u7cfb\uff1a<\/p>\n

    \"\"<\/p>\n

    \u5176\u4e2d\u8868\u793a\u539f\u5b50j<\/i><\/em>\u7684\u5728\u6676\u683c\u4f4d\u7f6ex<\/i><\/em>j<\/i><\/sub><\/em>, y<\/i><\/em>j<\/i><\/sub><\/em>,\u00a0z<\/i><\/em>j<\/i><\/sub><\/em>\u4e0a\u7684\u5360\u4f4d\u6bd4\u4f8b\u3002\u662f\u539f\u5b50j<\/i><\/em>\u5bf9X\u5c04\u7ebf\u7684\u6563\u5c04\u56e0\u5b50\uff08scattering\u00a0factor\uff09\uff0c\u4e0e\u539f\u5b50\u6240\u5e26\u7535\u5b50\u6570\u76f4\u63a5\u76f8\u5173\u3002\u7531\u4e0a\u5f0f\u53ef\u4ee5\u53d1\u73b0\uff0c\u5982\u679c\u901a\u8fc7\u6a21\u62df\u7684\u624b\u6bb5\u5efa\u7acb\u4e86\u539f\u5b50\u6a21\u578b\uff0c\u53ef\u4ee5\u901a\u8fc7\u6a21\u62df\u5176XRD\u884d\u5c04\u8c31\u6765\u76f4\u63a5\u786e\u5b9a\u8fd9\u4e2a\u76f8\u662f\u5426\u5728\u5b9e\u9a8c\u4e0a\u89c2\u6d4b\u5230\u4e86\u3002\u5bf9\u4e8e\u5b9e\u9a8c\u4e2d\u53d1\u751f\u7684\u65b0\u76f8\uff0c\u53ef\u4ee5\u901a\u8fc7\u4e0e\u5404\u5927\u6750\u6599\u8ba1\u7b97\u4ee5\u53ca\u5b9e\u9a8c\u7684\u6676\u4f53\u6750\u6599\u6570\u636e\u5e93\u627e\u5230\u6240\u6709\u53ef\u80fd\u7684\u6676\u4f53\u7ed3\u6784\uff0c\u518d\u5229\u7528DFT\u8ba1\u7b97\u5f97\u5230\u6700\u4f18\u7ed3\u6784\uff0c\u6700\u540e\u5c06XRD\u884d\u5c04\u6a21\u62df\u548c\u5b9e\u9a8c\u56fe\u8c31\u8fdb\u884c\u5bf9\u6bd4\u3002<\/p>\n

      \n
    1. <\/b>\u7535\u5b50\u7ed3\u6784\u8868\u5f81<\/b><\/strong><\/li>\n<\/ol>\n

      \u76f8\u5bf9\u6676\u4f53\u7ed3\u6784\u8868\u5f81\u7684\u76f4\u63a5\uff0c\u7535\u5b50\u7ed3\u6784\u8868\u5f81\u5728\u68c0\u67e5\u6750\u6599\u7ed3\u6784\u7684\u540c\u65f6\u4e5f\u63ed\u9732\u4e86\u6750\u6599\u7684\u57fa\u672c\u6027\u8d28\u3002\u7535\u5b50\u7ed3\u6784\u5f80\u5f80\u51b3\u5b9a\u4e86\u6750\u6599\u7684\u5f88\u591a\u6027\u8d28\uff0c\u6bd4\u5982\u5bfc\u7535\u6027\uff0c\u50ac\u5316\u6d3b\u6027\uff0c\u78c1\u6027\uff0c\u5438\u9644\u80fd\u529b\u7b49\u7b49\u3002\u4e24\u79cd\u5178\u578b\u7684\u7684\u7535\u5b50\u7ed3\u6784\u8868\u5f81\u624b\u6bb5\u6709\u6bd4\u5982\u626b\u63cf\u96a7\u9053\u663e\u5fae\u955c(STM)\uff0c\u89d2\u5206\u8fa8\u5149\u7535\u5b50\u80fd\u8c31(ARPES)\u3002\u5176\u4e2dSTM\u4e3b\u8981\u7528\u6765\u8868\u5f81\u6750\u6599\u8868\u9762\u7684\u7535\u5b50\u7ed3\u6784\u4fe1\u606f\u3002\u6bd4\u5982\u5728Horacio\u7684\u6587\u7ae0\u4e2d2<\/sup>\uff0cSTM\u5c31\u88ab\u8fd0\u7528\u5728\u6750\u6599\u8868\u5f81MoS\u001f\u001f<\/sup>2<\/sub>\u00a0\u548cgraphene\u7684\u7684\u5f02\u8d28\u7ed3\u7ed3\u6784\u3002\u5728graphene\/MoS2<\/sub>\u7684\u754c\u9762\u4e2d\uff0c\u56e0\u4e3a\u76f8\u5bf9\u7684\u65cb\u8f6c\uff0c\u4e8c\u8005\u7684\u5468\u671f\u6027\u7ed3\u6784\u4f1a\u53d1\u751f\u4e0d\u540c\u7a0b\u5ea6\u7684\u76f8\u4e92\u91cd\u53e0\uff0c\u4ece\u800c\u4f1a\u5728\u76f8\u5bf9\u66f4\u5927\u7684\u5c3a\u5ea6\u4e0a\u4ea7\u751f\u65b0\u7684\u5468\u671f\u6027\u590d\u5408\u7ed3\u6784\uff0c\u8fd9\u79cd\u7ed3\u6784\u88ab\u79f0\u4f5cMoire Pattern\u3002Moire Pattern\u5468\u671f\u6027\u7684\u8c03\u63a7\u5219\u4f1a\u5bc6\u5207\u5f71\u54cd\u5f02\u8d28\u7ed3\u6784\u7684\u7535\u5b50\u6027\u80fd\u3002\u5982\u679c\u80fd\u591f\u5efa\u7acb\u76f8\u5e94\u7684\u539f\u5b50\u7ed3\u6784\u6a21\u578b\uff0c\u5c31\u80fd\u7cfb\u7edf\u7684\u7814\u7a76\u4e0d\u540c\u7684\u65cb\u8f6c\u89d2\u5ea6\u4ee5\u53ca\u754c\u9762\u7ed3\u6784\u5bf9Moire Pattern\u7684\u6210\u50cf\u4ee5\u53ca\u7535\u5b50\u7ed3\u6784\u7684\u5f71\u54cd\u3002<\/p>\n

      \"\"<\/p>\n

      \u76f8\u5bf9\u4e8eSTM\u7684\u6750\u6599\u8868\u9762\u7535\u5b50\u7ed3\u6784\u8868\u5f81\uff0cARPES\u5219\u53ef\u4ee5\u5f97\u5230\u6750\u6599\u5185\u90e8\u7684\u201c\u7ecf\u8109\u201d\u2014\u80fd\u5e26\u7ed3\u6784\u3002\u6bd4\u5982\u5728Alidoust\u7b49\u4eba\u7684\u5de5\u4f5c\u4e2d3<\/sup>\uff0cARPES\u5219\u88ab\u5229\u7528\u5728\u8868\u5f81MoSe2<\/sub>\u7684\u80fd\u5e26\u4fe1\u606f\u4ee5\u53ca\u56e0\u4e3a\u8fc7\u6e21\u91d1\u5c5e\u539f\u5b50\u5bfc\u81f4\u7684\u81ea\u65cb\u8f68\u9053\u5206\u88c2\u3002\u5728\u8fc7\u6e21\u91d1\u5c5e\u7684\u6c27\u65cf\u5316\u5408\u7269\u4e2d\uff0c\u7531spin oribital interaction\u5bfc\u81f4\u7684\u81ea\u65cb\u8f68\u9053\u5206\u88c2\u662f\u4e00\u79cd\u5e38\u89c1\u7684\u73b0\u8c61\uff0c\u800c\u88ab\u8ba4\u4e3a\u53ef\u4ee5\u8fd0\u7528\u5728valleytronics\u76f8\u5173\u7684\u7535\u5b50\u5143\u5668\u4ef6\u4e2d\u3002\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6a21\u62df\u7ed3\u5408\u5b9e\u9a8c\u7684ARPES\u8868\u5f81\uff0c\u5219\u80fd\u591f\u5f88\u597d\u7684\u8fd0\u7528\u5728\u6b64\u7c7b\u5206\u6790\u4e0a\u3002\u8fd9\u7bc7\u6587\u7ae0\u4e5f\u5f88\u597d\u7684\u5c55\u793a\u4e86\u5982\u4f55\u8bb2VASP\u8ba1\u7b97\u6a21\u62df\u51fa\u7684ARPES\u56fe\u50cf\u548c\u5b9e\u9a8c\u8fdb\u884c\u5bf9\u6bd4\u5206\u6790\u3002<\/p>\n

      \"\"<\/p>\n

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        \n
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        \"\"<\/p>\n

        \u3010\u53c2\u8003\u6587\u732e\u3011<\/b><\/strong><\/p>\n

        Kressea, J. Furthm\u00fcllerb, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comp. Mater. Sci., 1996, 6, 15.<\/p>\n

        Diaz, R. Addou, M. Batzill, Interface properties of CVD grown graphene transferred onto MoS2(0001), Nanoscale, 2014, 6, 1071.<\/p>\n

        Alidoust, G. Bian, S. Xu, R. Sankar, M. Neupane, C. Liu, I. Belopolski, D. Qu, J. Denlinger, F. Chou, M. Hasan, Observation of monolayer valence band spin-orbit effect and induced quantum well states in MoX2, Nat. Comm., 2015, 5, 4673.<\/p>\n

        Lee, H. Yan, L. Brus, T. Heinz, J. Hone, S. Ryu, Anomalous Lattice Vibrations of Singleand Few-Layer MoS2, ACS Nano, 2010, 4, 2695.<\/p>\n

        \u5982\u679c\u60a8\u60f3\u5229\u7528\u4e0a\u8ff0\u7406\u8bba\u8ba1\u7b97\u65b9\u6cd5\uff0c\u6b22\u8fce\u60a8\u4f7f\u7528\u6750\u6599\u4eba\u8ba1\u7b97\u6a21\u62df\u89e3\u51b3\u65b9\u6848\u3002\u6750\u6599\u4eba\u7ec4\u5efa\u4e86\u4e00\u652f\u6765\u81ea\u5168\u56fd\u77e5\u540d\u9ad8\u6821\u8001\u5e08\u53ca\u4f01\u4e1a\u5de5\u7a0b\u5e08\u7684\u79d1\u6280\u987e\u95ee\u56e2\u961f\uff0c\u4e13\u6ce8\u4e8e\u4e3a\u5927\u5bb6\u89e3\u51b3\u5404\u7c7b\u8ba1\u7b97\u6a21\u62df\u9700\u6c42\u3002\u5982\u679c\u60a8\u6709\u9700\u6c42\uff0c\u6b22\u8fce\u626b\u4ee5\u4e0b\u4e8c\u7ef4\u7801\u63d0\u4ea4\u60a8\u7684\u9700\u6c42\uff0c\u6216\u76f4\u63a5\u8054\u7cfb\u5fae\u4fe1\u5ba2\u670d\uff08\u5fae\u4fe1\u53f7\uff1acailiaoren001\uff09<\/p>\n

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