Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study

Bhandari Aashka S.; Hassan Walid M. I.; Al‐Hashimi Nessreen; Shibl Mohamed F.; Patil Sunil R.; Verma Amit

摘要

Abstract >Germanene is a novel 2D material with promising optoelectronic properties, tuning of which is to be explored. This work demonstrates that doping and increasing the sheet size can alter optical and electronic properties of germanene via perturbation of the band structure. This feature has also been observed in other nanostructures, notably, silicon nanostructures, and may be attributed to quantum confinement effects. Our main findings on H‐terminated germanene are, (i) band gap can be reduced by 30%, (ii) exciton binding energy can be reduced by 60%, and (iii) absorption spectra can be tuned from UV to visible range. We employ time‐dependent density functional theory to investigate the role of dopants, boron (B), phosphorus (P), carbon (C), silicon (Si), and zirconium (Zr). Width of the germanene sheet is varied from 0.78?nm to 2.78?nm. Frequency and energy calculations are carried out to analyze the infrared (IR) and ultra‐violet (UV)‐visible (VIS) spectra. </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”> <标题类型=“main”>抽象</ title> >锗是一种新型的2D材料，具有有希望的光电性质，调整将探索。这项工作表明，掺杂和增加纸张尺寸可以通过带结构的扰动来改变锗的光学和电子性质。在其他纳米结构中也已经观察到该特征，特别是硅纳米结构，并且可以归因于量子限制效应。我们对H终止锗的主要发现是（i）带隙可以减少30％，（ii）激子结合能量可以减少60％，（III）吸收光谱可以从UV调节到可见范围。我们采用时间依赖性密度函数理论来研究掺杂剂，硼（B），磷（P），碳（C），硅（Si）和锆（Zr）的作用。锗纸的宽度从0.78？nm变化到2.78？nm。进行频率和能量计算，以分析红外（IR）和紫外线（UV） - 可见（VIS）光谱。</ p> </摘要> </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>2018年第19期</span><b style="margin: 0 2px;">|</b><span>共10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=Bhandari Aashka S.&option=202" target="_blank" rel="nofollow">Bhandari Aashka S.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hassan Walid M. I.&option=202" target="_blank" rel="nofollow">Hassan Walid M. I.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Al‐Hashimi Nessreen&option=202" target="_blank" rel="nofollow">Al‐Hashimi Nessreen;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Shibl Mohamed F.&option=202" target="_blank" rel="nofollow">Shibl Mohamed F.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Patil Sunil R.&option=202" target="_blank" rel="nofollow">Patil Sunil R.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Verma Amit&option=202" target="_blank" rel="nofollow">Verma Amit;</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>Electrical Engineering and Computer Science DepartmentTexas A&</p> <p>M University – KingsvilleKingsville Texas;</p> <p>Chemistry Department Faculty of ScienceKing Abdulaziz UniversityJeddah Saudi Arabia;</p> <p>Department of Chemistry College of Art and ScienceQatar UniversityQatar;</p> <p>Department of Chemistry College of Art and ScienceQatar UniversityQatar;</p> <p>Department of PhysicsCollege of Engineering Pune (COEP)Shivajinagar Pune MS India;</p> <p>Electrical Engineering and Computer Science DepartmentTexas A&</p> <p>M University – KingsvilleKingsville Texas;</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=germanene&option=203" rel="nofollow">germanene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=optoelectronic&option=203" rel="nofollow">optoelectronic;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=time‐dependent density functional theory&option=203" rel="nofollow">time‐dependent density functional theory;</a> </p> <div class="translation"> 机译：锗;光电子;时间依赖性密度泛函理论; </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/0704019755721.html">Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bhandari Aashka S.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Bhandari Aashka S.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hassan Walid M. 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