Exploring point defects in hexagonal boron‐nitrogen monolayers

Korona Tatiana; Chojecki Micha?

摘要

Abstract > A comprehensive theoretical study of selected point defects for a monolayer of hexagonal boron nitride ( h ‐BN) is presented. Two‐dimensional structures were simulated through large h ‐BN molecular clusters and used to examine various defects, like: atom vacancies, atom substitutions, or distortions of the hexagonal lattice. Since carbon contaminations are very common in the h ‐BN technology, a particular attention has been paid to carbon impurities. The calculations of IR spectra for the doped molecular clusters reveal the presence of additional frequencies, which in many cases correspond to defect‐bound modes. In particular, when two carbon atoms are close to each other, a localized stretching C?C mode of a high intensity has been found, with a frequency value of about 100‐200?cm –1 higher than for collective BN stretch frequencies. Absorption UV‐Vis spectra obtained from time‐dependent density functional theory show that the inclusion of impurities results in an emergence of several low‐energy electronic excitations, from which some are localized on a defect, while other are delocalized. Energies of these excitations are strongly dependent on the defect type, and they range from about 0.7 to 6.1 eV for the lowest excitations. Based on UV‐Vis spectra we propose several candidates which could be responsible for the experimental 4 eV color band. These defects are built from two or four adjacent carbon atoms and have the lowest excitation ranging from 3.9 to 4.8 eV, which is strongly localized on the defect. </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><抽象类型=“主要”的xml：郎=“EN”> <标题类型=“主”>抽象</ TITLE> <P>选择的点缺陷为六方氮化硼的单层的综合理论研究（<I> ħ<I /> -BN）被呈现。二维结构是通过大的 H ^ </ i>的-BN分子簇模拟，用来检查各种缺陷，例如：原子空位，原子取代，或六方晶格的畸变。由于碳污染是在 h非常常见</ i>的-BN技术，特别的注意已经支付给碳杂质。 IR光谱的用于掺杂的分子簇的计算揭示的附加频率，这在许多情况下对应于缺陷结合的方式存在。特别地，当两个碳原子都彼此接近，具有高强度的局部拉伸C？C模式已发现，具有约100-200的频率值？厘米<SUP> -1 </ SUP>高于集体BN拉伸频率。吸收紫外可见从时间依赖密度泛函理论节目中获得的频谱，在几个低能量电子激发，从其中的一些是局部上的缺陷，而其他是离域的出现夹杂物的杂质的结果。这些激励的能量强烈地依赖于该缺陷的类型，和它们的范围从约0.7至6.1电子伏特的最低激发。基于紫外 - 可见光谱，我们建议几个人选可能是负责实验4 eV的色带。这些缺陷是由两个或四个相邻的碳原子和内置有最低的激发范围从3.9至4.8电子伏特，这是在所述缺陷强烈本地化。 </ 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-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2019年第14期</span><b style="margin: 0 2px;">|</b><span>共19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=Korona Tatiana&option=202" target="_blank" rel="nofollow">Korona Tatiana;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chojecki Micha?&option=202" target="_blank" rel="nofollow">Chojecki Micha?;</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>Faculty of ChemistryUniversity of WarsawWarsaw Poland;</p> <p>Faculty of ChemistryUniversity of WarsawWarsaw Poland;</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=carbon defects&option=203" rel="nofollow">carbon defects;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=hexagonal boron nitride&option=203" rel="nofollow">hexagonal boron nitride;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=TD‐DFT&option=203" rel="nofollow">TD‐DFT;</a> </p> <div class="translation"> 机译：碳缺陷;六边形氮化物;TD-DFT; </div> </li> </ul> </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/0704019755402.html">Exploring point defects in hexagonal boron‐nitrogen monolayers</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Korona Tatiana&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Korona Tatiana,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chojecki Micha?&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Chojecki Micha? 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