Band‐Gap Engineering of Graphene Heterostructures by Substitutional Doping with B        <sub >3</sub>3        N        <sub >3</sub>3

Sawahata Hisaki; Maruyama Mina; Cuong Nguyen Thanh; Omachi Haruka; Shinohara Hisanori; Okada Susumu

摘要

Abstract > We investigated the energetics and electronic structure of B <sub>3</sub> N <sub>3</sub> ‐doped graphene employing density functional theory calculations with the generalized gradient approximation. Our calculations reveal that all of the B <sub>3</sub> N <sub>3</sub> ‐doped graphene structures are semiconducting, irrespective of the periodicity of the B <sub>3</sub> N <sub>3</sub> embedded into the graphene network. This is in contrast to graphene nanomeshes, which are either semiconductors or metals depending on the mesh arrangement. In B <sub>3</sub> N <sub>3</sub> ‐doped graphene, the effective masses for both electrons and holes are small. The band gap in the B <sub>3</sub> N <sub>3</sub> ‐doped graphene networks and the total energy of the B <sub>3</sub> N <sub>3</sub> ‐doped graphene are inversely proportional to the B <sub>3</sub> N <sub>3</sub> spacing. Furthermore, both properties depend on whether or not the graphene region possesses a Clar structure. In particular, the sheets with a Clar structure exhibit a wider band gap and a slightly lower total energy than those without a Clar structure. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“Main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >我们调查了B <sub> 3 </ sub> n <cly的能量和电子结构亚> 3 </ sub> - 用密度泛函理论计算具有广义梯度近似的副本石墨烯。我们的计算揭示了所有B <亚> 3 </ sub> n <sub> 3 </ sub> - 拆卸的石墨烯结构是半导体，无论b <sub> 3 </ sub> n <sub的周期性> 3 </ sub>嵌入石墨烯网络。这与石墨烯纳米网格形成对比，这取决于网状装置的半导体或金属。在B <SUB> 3 </ sub> N <sub> 3 </ sub> - 拆定的石墨烯中，电子和孔的有效质量很小。 B <sub> 3 </ sub> n <sub> 3 </ sub>拆定的石墨烯网络中的带隙和B <sub> 3 </ sub> n <sub> 3 </ sub的总能量> - 拆卸的石墨烯与B <SUB> 3 </ sub> N <sub> 3 </ sub>间距成反比。此外，两个特性取决于石墨烯区是否具有CLAR结构。特别地，具有Clar结构的片材表现出比没有Clar结构的那些更宽的带隙和略低的总能量。 </ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-16300/'>《Chemphyschem: A European journal of chemical physics and physical chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第2期</span><b style="margin: 0 2px;">|</b><span>共6页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sawahata Hisaki&option=202" target="_blank" rel="nofollow">Sawahata Hisaki;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Maruyama Mina&option=202" target="_blank" rel="nofollow">Maruyama Mina;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cuong Nguyen Thanh&option=202" target="_blank" rel="nofollow">Cuong Nguyen Thanh;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Omachi Haruka&option=202" target="_blank" rel="nofollow">Omachi Haruka;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Shinohara Hisanori&option=202" target="_blank" rel="nofollow">Shinohara Hisanori;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Okada Susumu&option=202" target="_blank" rel="nofollow">Okada Susumu;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Graduate School of Pure and Applied SciencesUniversity of Tsukuba1-1-1 Tennodai Tsukuba 305–8571 Japan;</p> <p>Graduate School of Pure and Applied SciencesUniversity of Tsukuba1-1-1 Tennodai Tsukuba 305–8571 Japan;</p> <p>International Center for Young Scientists (ICYS)National Institute for Materials Science (NIMS)Tsukuba 305-0044 Japan;</p> <p>Department of ChemistryNagoya UniversityNagoya 464–8602 Japan;</p> <p>Department of ChemistryNagoya UniversityNagoya 464–8602 Japan;</p> <p>Graduate School of Pure and Applied SciencesUniversity of Tsukuba1-1-1 Tennodai Tsukuba 305–8571 Japan;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=band-gap engineering&option=203" rel="nofollow">band-gap engineering;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=BNC hererosheet&option=203" rel="nofollow">BNC hererosheet;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory calculations&option=203" rel="nofollow">density functional theory calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=electronic structure&option=203" rel="nofollow">electronic structure;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=graphene&option=203" rel="nofollow">graphene;</a> </p> <div class="translation"> 机译：带隙工程;BNC Hererosheet;密度泛函理论计算;电子结构;石墨烯; </div> </li> </ul> </div> </div> <div class="literature cardcommon" id="literaturereference" style="display:none"> <div class="similarity "> <h3 class="all_title" id="enpatent111">引文网络</h3> <div class="referencetab clearfix"> <ul id="referencedaohang"> <li dataid="referenceul">参考文献</li> <li dataid="citationul">引证文献</li> <li dataid="commonreferenceul">共引文献</li> <li dataid="commoncitationul">同被引文献</li> <li dataid="tworeferenceul">二级参考文献</li> <li dataid="twocitationul">二级引证文献</li> </ul> </div> <div class="reference_details" id="referenceList"> <ul id="referenceul"></ul> <ul id="citationul"></ul> <ul id="commonreferenceul"></ul> <ul id="commoncitationul"></ul> <ul id="tworeferenceul"></ul> <ul id="twocitationul"></ul> </div> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704022115580.html">Band‐Gap Engineering of Graphene Heterostructures by Substitutional Doping with B <sub >3</sub>3 N <sub >3</sub>3</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sawahata Hisaki&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Sawahata Hisaki,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Maruyama Mina&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Maruyama Mina,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cuong Nguyen Thanh&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Cuong Nguyen Thanh,</a> <a href="/journal-foreign-16300/" target="_blank" rel="nofollow" class="tuijian_authcolor">Chemphyschem: A European journal of chemical physics and physical chemistry .</a> <span>2018</span><span>,第2期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：用B <sub> 3 </ sub> 3 n <sub> 3 </ sub> 3通过替换掺杂的石墨烯异质结构的带隙工程</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704024473029.html">Energy bandgap engineering of graphene nanoribbon by doping phosphorous impurities to create nano-heterostructures: A DFT study</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ajeel Fouad N.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ajeel Fouad N.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mohammed Mohammed H.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Mohammed Mohammed H.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Khudhair Alaa M.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Khudhair Alaa M. </a> <a href="/journal-foreign-29328/" target="_blank" rel="nofollow" class="tuijian_authcolor">Physica, E. 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href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵言诚&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 赵言诚</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=邓连智&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,邓连智</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=苑立波&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,苑立波</a> <span> <a href="/journal-cn-56955/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 人工晶体学报 </a> </span> <span> . 2011</span><span>,第5期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-3317_thesis/02022762937.html">通过CH/π相互作用为石墨烯打开带隙的理论研究</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李亚飞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 李亚飞</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈中方&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,陈中方</a> <span> <a href="/conference-cn-3317/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第七届国际分子模拟与信息技术应用学术会议 </a> <span> <span> . 2014</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313516559.html">石墨烯带隙的调控、掺杂改善研究和新型微纳米纤维制备方法的研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李金涛&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 李金涛</a> <span> . 2017</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120100994699.html">一种通过卤素替换工程来调节铋基有机-无机杂化材料形貌、带隙和稳定性的方法</a> <b>[P]</b> . <span> 中国专利： CN110048001A </span> <span> . 2019-07-23</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120101297036.html">一种带隙可调的单层p型硼掺杂的石墨烯纳米片的制备方法</a> <b>[P]</b> . <span> 中国专利： CN110451487A </span> <span> . 2019-11-15</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130421249084.html">On SiC which possesses with the mobility which is a match to the canonical graphene which possesses the band gap and zero band gaps which you opened the grow epitaxially the graphene which is done</a> <b>[P]</b> . <span> 外国专利：  JP2013510071A </span> <span> . 2013-03-21</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：在具有与具有带隙和零带隙的规范石墨烯相匹配的迁移率的SiC上，外延生长的石墨烯已经完成 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130408608373.html">METHOD OF PRODUCING BAND GAP IN GRAPHENE USING CS+ IONS AND GRAPHENE WITH A BAND GAP THEREFROM</a> <b>[P]</b> . <span> 外国专利：  KR101726735B1 </span> <span> . 2017-04-13</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：CS +离子和石墨烯在带隙中制备石墨烯带隙的方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130408642213.html">METHOD OF PRODUCING BAND GAP IN GRAPHENE AND GRAPHENE WITH A BAND GAP THEREFROM</a> <b>[P]</b> . <span> 外国专利：  KR101692445B1 </span> <span> . 2017-01-03</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：在石墨烯和石墨烯中产生带隙的方法 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 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Band‐Gap Engineering of Graphene Heterostructures by Substitutional Doping with B 33 N 33

摘要

Band‐Gap Engineering of Graphene Heterostructures by Substitutional Doping with B ₃3 N ₃3