{"id":153833,"date":"2018-09-26T06:10:27","date_gmt":"2018-09-25T22:10:27","guid":{"rendered":"\/\/m.iemloyee.com\/?p=153833"},"modified":"2018-09-25T21:10:50","modified_gmt":"2018-09-25T13:10:50","slug":"%e5%b8%9d%e5%9b%bd%e7%90%86%e5%b7%a5%e5%ad%a6%e9%99%a2%e5%a4%a7%e7%89%9bjohannes-lischner-scientific-reports%ef%bc%9a%e9%80%9a%e8%bf%87%e7%bc%ba%e9%99%b7%e7%94%b5%e8%8d%b7%e8%b0%83%e8%8a%82%e8%bf%87","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=153833","title":{"rendered":"\u5e1d\u56fd\u7406\u5de5\u5b66\u9662\u5927\u725bJohannes Lischner Scientific Reports\uff1a\u901a\u8fc7\u7f3a\u9677\u7535\u8377\u8c03\u8282\u8fc7\u6e21\u91d1\u5c5e\u786b\u5c5e\u5316\u7269\u7684\u7535\u5b50\u6027\u8d28"},"content":{"rendered":"<p>\u3010\u524d\u8a00\u3011<\/p>\n<p>\u81ea\u4ece\u77f3\u58a8\u70ef\u88ab\u53d1\u73b0\u4ee5\u6765\uff0c\u57fa\u4e8e\u4e8c\u7ef4(2D)\u6750\u6599\u7684\u8d85\u8584\u5668\u4ef6\u7684\u5f00\u53d1\u5df2\u7ecf\u5f15\u8d77\u4e86\u79d1\u7814\u4eba\u5458\u6781\u5927\u7684\u5174\u8da3\u3002\u4e0e\u5728\u672a\u63ba\u6742\u65f6\u662f\u5177\u6709\u534a\u91d1\u5c5e\u6027\u7684\u77f3\u58a8\u70ef\u76f8\u53cd\uff0c\u8fc7\u5ea6\u91d1\u5c5e\u786b\u5c5e\u5316\u7269\u5177\u6709\u5316\u5b66\u5f0fMX<sub>2<\/sub> (M\u2009=\u2009Mo, W; X\u2009=\u2009S, Se, Te)\u662f\u5177\u6709\u76f4\u63a5\u5e26\u9699\u7684\u534a\u5bfc\u4f53\u3002\u5355\u5c42TMDs\u5df2\u7ecf\u88ab\u7528\u4f5c\u573a\u6548\u5e94\u6676\u4f53\u7ba1\u548c\u5fae\u5904\u7406\u5668\u4e2d\u7684\u6c9f\u9053\u6750\u6599\uff0c\u4ee5\u53ca\u592a\u9633\u80fd\u7535\u6c60\u4e2d\u7684\u5438\u6536\u5c42\u548c\u4f20\u611f\u5668\uff0c\u5e76\u53d6\u5f97\u4e86\u5177\u6709\u53ef\u89c2\u524d\u666f\u7684\u7ed3\u679c\u3002<\/p>\n<p>\u5728\u5b9e\u9645\u6761\u4ef6\u4e0b\uff0c\u7f3a\u9677\u5bf9\u5668\u4ef6\u7684\u6027\u80fd\u8d77\u7740\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\u3002\u7c7b\u4f3c\u4e8e\u4f20\u7edf\u7684\u5757\u4f53\u534a\u5bfc\u4f53\uff0c\u5177\u6709\u6d45\u65bd\u4e3b\u6216\u53d7\u4e3b\u72b6\u6001\u7684\u6742\u8d28\u53ef\u4ee5\u7528\u4e8e\u901a\u8fc7\u7f3a\u9677\u5de5\u7a0b\u63a7\u5236TMDs\u4e2d\u7684\u8f7d\u6d41\u5b50\u6d53\u5ea6\u3002\u5438\u9644\u7684\u539f\u5b50\u548c\u5206\u5b50\u5728TMD\u4e2d\u662f\u4e00\u7c7b\u6709\u524d\u666f\u7684\u6742\u8d28\uff0c\u56e0\u4e3a\u5b83\u4eec\u503e\u5411\u4e8e\u4ec5\u4ec5\u5fae\u5f31\u5730\u6270\u52a8TMD\u886c\u5e95\u7684\u539f\u5b50\u7ed3\u6784\uff0c\u4ece\u800c\u9650\u5236\u4e86\u53ef\u80fd\u7531\u6742\u8d28\u6563\u5c04\u6216\u4fd8\u83b7\u5bfc\u81f4\u7684\u8f7d\u6d41\u5b50\u8fc1\u79fb\u7387\u7684\u9000\u5316\u3002<\/p>\n<p>\u5bf9TMDs\u4e0a\u5e26\u7535\u5438\u9644\u7269\u6027\u8d28\u7684\u8be6\u7ec6\u7406\u8bba\u7406\u89e3\u5bf9\u4e8e\u65b0\u5668\u4ef6\u7684\u5408\u7406\u8bbe\u8ba1\u5f88\u91cd\u8981\u3002\u4e00\u65b9\u9762\uff0c\u8bb8\u591a\u8bfe\u9898\u7ec4\u5df2\u7ecf\u4f7f\u7528ab initio\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u6765\u7814\u7a76\u5438\u9644\u7684\u539f\u5b50\u548c\u5206\u5b50\u4e0eTMDs\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u8fd9\u79cd\u8ba1\u7b97\u4ea7\u751f\u4e86\u5173\u4e8e\u5438\u9644\u51e0\u4f55\u5f62\u72b6\u3001\u5438\u9644\u8d28\u7ed3\u5408\u80fd\u548c\u7535\u8377\u8f6c\u79fb\u7684\u91cd\u8981\u6750\u6599\u7279\u6709\u7684\u89c1\u89e3\u3002\u7136\u800c\uff0cab initio\u8ba1\u7b97\u5728\u53ef\u4ee5\u8003\u8651\u7684\u7cfb\u7edf\u7684\u5c3a\u5bf8\u65b9\u9762\u53d7\u5230\u9650\u5236(\u901a\u5e38\u5305\u542b\u591a\u8fbe\u51e0\u767e\u6216\u51e0\u5343\u4e2a\u539f\u5b50)\uff0c\u8fd9\u4e9b\u7cfb\u7edf\u592a\u5c0f\uff0c\u65e0\u6cd5\u63cf\u8ff0\u6d45\u7f3a\u9677\u72b6\u6001\u7684\u7279\u6027\uff0c\u8fd9\u4e9b\u6d45\u7f3a\u9677\u72b6\u6001\u53ef\u4ee5\u5ef6\u4f38\u5230100\u6216\u66f4\u591a\uff0c\u6b63\u5982\u6700\u8fd1\u4f7f\u7528\u626b\u63cf\u96a7\u9053\u5149\u8c31(STS)\u89c2\u5bdf\u5230\u7684\u77f3\u58a8\u70ef\u4e2d\u7684\u5e93\u4ed1\u6742\u8d28<\/p>\n<p>\u53e6\u4e00\u65b9\u9762\uff0c\u8fde\u7eed\u7535\u5b50\u7ed3\u6784\u65b9\u6cd5\uff0c\u5982\u77f3\u58a8\u70ef\u7684Dirac\u7406\u8bba\u6216\u4f53\u534a\u5bfc\u4f53\u7684\u6709\u6548\u8d28\u91cf\u7406\u8bba\uff0c\u53ef\u4ee5\u63cf\u8ff0\u6269\u5c55\u6742\u8d28\u6001\u7684\u884c\u4e3a\uff0c\u4f46\u9700\u8981\u6765\u81ea\u5b9e\u9a8c\u6216ab initio\u8ba1\u7b97\u7684\u53c2\u6570\uff0c\u5982\u8d39\u7c73\u901f\u5ea6\u3001\u6709\u6548\u8d28\u91cf\uff0c\u66f4\u91cd\u8981\u7684\u662f\uff0c\u7f3a\u9677\u52bf\u901a\u5e38\u88ab\u4e3b\u4f53\u6750\u6599\u7684\u7535\u5b50\u5c4f\u853d\u3002<\/p>\n<p>\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/p>\n<p>\u8fd1\u65e5\uff0c\u6765\u81ea<strong>\u82f1\u56fd\u5e1d\u56fd\u7406\u5de5\u5b66\u9662\u7684<\/strong><strong>Johannes Lischner<\/strong><strong>\u6559\u6388\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u5728Scientific Reports \u53d1\u6587\uff0c\u9898\u4e3a\uff1aTuning electronic properties of transition-metal dichalcogenides via defect charge\u3002\u4f5c\u8005\u8bc1\u660e\u4e8c\u786b\u5316\u94bc\u7684\u7535\u5b50\u7ed3\u6784\u654f\u611f\u5730\u4f9d\u8d56\u4e8e\u7f3a\u9677\u7535\u8377\u3002\u4f5c\u8005\u5229\u7528\u7b5b\u9009\u7f3a\u9677\u7535\u4f4d\u7684\u5927\u89c4\u6a21\u7d27\u675f\u7f1a\u6a21\u62df\u7814\u7a76\u5e26\u7535\u7f3a\u9677\u5f15\u8d77\u7684\u6d45\u675f\u7f1a\u6001\uff0c\u5e76\u89c2\u5bdf\u6700\u4f4e\u4f4d\u6742\u8d28\u6001\u7684\u8f68\u9053\u7279\u6027\u968f\u6742\u8d28\u7535\u8377\u7684\u53d8\u5316\u3002\u4e3a\u4e86\u83b7\u5f97\u8fdb\u4e00\u6b65\u7684\u7406\u89e3\uff0c\u4f5c\u8005\u4f7f\u7528\u6709\u6548\u8d28\u91cf\u7406\u8bba\u5206\u6790\u4e86\u6e90\u81eaTMD\u80fd\u5e26\u7ed3\u6784\u4e0d\u540c\u8c37\u7684\u6742\u8d28\u6001\u7684\u7ade\u4e89\uff0c\u53d1\u73b0\u6742\u8d28\u6001\u7ed3\u5408\u80fd\u53d7\u76f8\u5e94\u8c37\u7684\u6709\u6548\u8d28\u91cf\u63a7\u5236\uff0c\u4f46\u662f\u7531\u4e8e\u7f3a\u9677\u52bf\u7684\u975e\u5e38\u89c4\u7b5b\u9009\uff0c\u6742\u8d28\u6001\u7ed3\u5408\u80fd\u4e0e\u6c22\u7684\u884c\u4e3a\u5b58\u5728\u663e\u8457\u504f\u5dee\u3002<\/p>\n<p>\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/p>\n<p>\u56fe1. \u5c4f\u853d\u7535\u52bf<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-153834\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig1_HTML.png\" alt=\"\" width=\"600\" height=\"498\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig1_HTML.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig1_HTML-300x249.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\u4e0e\u672a\u5c4f\u853d\u7684\u5e93\u4ed1\u7535\u52bf(\u7ea2\u8272\u865a\u7ebf)\u76f8\u6bd4\uff0c\u5f3a\u5ea6Z=1 (\u84dd\u8272\u5b9e\u7ebf)\u7684\u4f4d\u4e8eMoS<sub>2<\/sub>\u4e2dMo\u539f\u5b50\u4e0a\u65b9d\u2009=\u20092\u2009\u00c5\u7684\u5e26\u7535\u539f\u5b50\u7684RPA\u5c4f\u853d\u7535\u52bf\uff1b<\/p>\n<p>\u56fe2. \u675f\u7f1a\u6742\u8d28\u6001\u7684\u5e73\u65b9\u6ce2\u51fd\u6570<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-153835\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig2_HTML.png\" alt=\"\" width=\"600\" height=\"1292\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig2_HTML.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig2_HTML-139x300.png 139w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig2_HTML-476x1024.png 476w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>(a\u2013e)\u675f\u7f1a\u6742\u8d28\u6001\u7684\u5e73\u65b9\u6ce2\u51fd\u6570(\u5e26\u6709RPA\u5c4f\u853d\u7535\u52bf\u7684TB\u6a21\u578b)\uff0c\u5bf9\u4e8e\u653e\u7f6e\u5728Mo\u4f4d\u70b9\u4e0a\u65b92\u2009\u00c5\u7684\u6742\u8d28\u7535\u8377Q = &#8211; 0.3e\u3002<\/p>\n<p>\u56fe3. \u7d27\u675f\u7f1a\u5e26\u7ed3\u6784<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-153836\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig3_HTML.png\" alt=\"\" width=\"600\" height=\"942\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig3_HTML.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig3_HTML-191x300.png 191w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>(a)1s\u2009(K\/K\u2032) (\u84dd\u8272)\u548c1s\u2009(\u0393) (\u7eff\u8272)\u6742\u8d28\u6001\u7684\u7ed3\u5408\u80fdE<sub>b<\/sub>\u2009=\u2009E\u2009\u2212\u2009E<sub>VBM<\/sub>\uff0c\u4f5c\u4e3a\u7d27\u5bc6\u7ed3\u5408\u8ba1\u7b97(\u5b9e\u7ebf)\u548c\u6709\u6548\u8d28\u91cf\u8fd1\u4f3c( EMA ) (\u865a\u7ebf)\u4e2dMoS<sub>2<\/sub>\u4e0a\u5e26\u8d1f\u7535\u8377\u539f\u5b50\u7684\u539f\u5b50\u7535\u8377Z\u7684\u51fd\u6570\u3002<\/p>\n<p>(b)\u7d27\u675f\u7f1a\u5e26\u7ed3\u6784\uff0c\u5176\u4e2d\u5177\u6709\u81ea\u65cb\u5411\u4e0a(\u81ea\u65cb\u5411\u4e0b)\u7279\u5f81\u7684\u5e26\u662f\u7ea2\u8272(\u84dd\u8272)\u3002<\/p>\n<p>\u56fe4. \u632f\u8361\u6a21\u5f0f<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-153837\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig4_HTML.png\" alt=\"\" width=\"600\" height=\"1365\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig4_HTML.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig4_HTML-132x300.png 132w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig4_HTML-450x1024.png 450w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>(a\u2013h)\u6742\u8d28\u7535\u8377Q = + 0.3e\u7684\u675f\u7f1a\u6742\u8d28\u6001\u7684\u5e73\u65b9\u6ce2\u51fd\u6570\uff1b<\/p>\n<p>(i)\u6742\u4ea41s\u2009(K\/K\u2032) (\u7eff\u8272\u548c\u84dd\u8272)\u548c1s (Q) (\u54c1\u7ea2\u8272)\u6742\u8d28\u6001\u7684\u7ed3\u5408\u80fdE<sub>b<\/sub>\uff0c\u4f5c\u4e3a\u6765\u81eaTB (\u5b9e\u7ebf)\u548cEMA (\u865a\u7ebf)\u7684MoS<sub>2<\/sub>\u4e0a\u5e26\u6b63\u7535\u8377\u7684\u539f\u5b50\u7684\u539f\u5b50\u7535\u8377Z\u7684\u51fd\u6570\u3002<\/p>\n<p>\u56fe5. \u7d27\u5bc6\u7ed3\u5408\u7684LDOS<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-153838\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig5_HTML.png\" alt=\"\" width=\"600\" height=\"496\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig5_HTML.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/09\/41598_2018_31941_Fig5_HTML-300x248.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>(a,b)\u9760\u8fd1(a)\u4ef7\u5e26\u548c(b)\u5bfc\u5e26\u8fb9\u7f18\u7684\u4e8c\u6c27\u5316\u7845(+\u4e8c\u6c27\u5316\u7845\u886c\u5e95)\u4e0a\u9502(Li)\u539f\u5b50\u7684LDOS\uff1b<\/p>\n<p>(c,d)\u9760\u8fd1(c)\u4ef7\u5e26\u548c(d)\u5bfc\u5e26\u8fb9\u7f18\u7684\u4e8c\u6c27\u5316\u7845(+\u4e8c\u6c27\u5316\u7845\u886c\u5e95)\u4e0a\u78b3(C)\u539f\u5b50\u7684LDOS\uff1b<\/p>\n<p>\u3010\u603b\u7ed3\u3011<\/p>\n<p>\u4f5c\u8005\u7814\u7a76\u4e86\u8fc7\u6e21\u91d1\u5c5e\u786b\u5c5e\u5316\u5408\u7269\u4e2d\u5e26\u7535\u7f3a\u9677\u7684\u7535\u5b50\u6027\u8d28\u3002\u901a\u8fc7\u5bf9\u5305\u542b\u591a\u8fbe8000\u4e2a\u539f\u5b50\u7684\u5355\u5143\u6676\u80de\u8fdb\u884c\u7b5b\u9009\u6742\u8d28\u52bf\u7684\u7d27\u5bc6\u7ed3\u5408\u6a21\u62df\uff0c\u4f5c\u8005\u8ba1\u7b97\u4e86\u6d45\u6742\u8d28\u675f\u7f1a\u6001\u7684\u7ed3\u5408\u80fd\u548c\u6ce2\u51fd\u6570\u3002\u4f5c\u8005\u7684\u5173\u952e\u53d1\u73b0\u662f\uff0c\u6700\u4f4e\u4f4d\u6742\u8d28\u6001\u7684\u8f68\u9053\u7279\u6027\u654f\u611f\u5730\u53d6\u51b3\u4e8e\u7f3a\u9677\u7535\u8377\u7684\u5927\u5c0f\u3002\u5bf9\u4e8e\u53d7\u4f53\u72b6\u6001\uff0c\u5373\u5e26\u8d1f\u7535\u8377\u7684\u7f3a\u9677\uff0c\u5728Q =-0.32 e\u7684\u4e34\u754c\u7f3a\u9677\u7535\u8377(\u5176\u4e2de\u662f\u8d28\u5b50\u7535\u8377)\u5904\u51fa\u73b0\u5177\u6709\u4e0d\u540c\u8f68\u9053\u7279\u5f81\u7684\u6742\u8d28\u72b6\u6001\u7684\u4ea4\u53c9\u3002\u4e3a\u4e86\u7406\u89e3\u4e0d\u540c\u6742\u8d28\u6001\u4e4b\u95f4\u7684\u7ade\u4e89\uff0c\u4f5c\u8005\u4f7f\u7528\u6709\u6548\u8d28\u91cf\u7406\u8bba\u5206\u6790\u5b83\u4eec\u7684\u6027\u8d28\uff0c\u53d1\u73b0\u6742\u8d28\u7ed3\u5408\u80fd\u53ef\u4ee5\u7528\u7f3a\u9677\u7535\u8377\u7684\u5e42\u5f8b\u6765\u63cf\u8ff0\uff0c\u4f46\u662f\u7531\u4e8e\u5c4f\u853d\uff0c\u4e0e\u6c22\u7684\u884c\u4e3a\u6709\u663e\u8457\u7684\u504f\u5dee\u3002\u91cd\u8981\u7684\u662f\uff0c\u5e42\u5f8b\u7684\u524d\u5bfc\u662f\u7531\u6709\u6548\u8d28\u91cf\u51b3\u5b9a\u7684\uff0cTMD\u5e26\u7ed3\u6784\u5728\u4e0d\u540c\u8c37\u4e2d\u6709\u6548\u8d28\u91cf\u7684\u663e\u8457\u5dee\u5f02\u63d0\u4f9b\u4e86\u4ea4\u53c9\u89c2\u5bdf\u7684\u53ef\u80fd\u3002\u56e0\u6b64\uff0c\u4f5c\u8005\u7684\u8ba1\u7b97\u5c06\u7f3a\u9677\u7535\u8377\u786e\u5b9a\u4e3a\u901a\u8fc7\u7f3a\u9677\u5de5\u7a0b\u6765\u8c03\u8c10TMDs\u7535\u5b50\u7ed3\u6784\u7684\u91cd\u8981\u63a7\u5236\u53c2\u6570\u3002<\/p>\n<p>\u6587\u732e\u94fe\u63a5\uff1a<a href=\"https:\/\/www.nature.com\/articles\/s41598-018-31941-1\" target=\"_blank\" rel=\"noopener\">Tuning electronic properties of transition-metal dichalcogenides via defect charge<\/a>, (Scientific Reports, 2018, DOI: 10.1038\/s41598-018-31941-1)<\/p>\n<p>\u672c\u6587\u7531\u6750\u6599\u4eba\u8ba1\u7b97\u7ec4Z. 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