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Electronic and optical properties of α‐MoO ₃3 /TiO ₂2 heterostructures: A DFT study

机译：α-moo _{3 3 / tiO _{2 2异质结构的电子和光学性质：DFT研究}}

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Abstract > The coupling of metal oxide semiconductors has become an effective method to improve the separation of photon‐generated carriers and light absorption efficiency. In this study, we explored electronic and optical properties of monolayer and bilayer α‐MoO <sub>3</sub> on TiO <sub>2</sub> (001) surface. It is observed that α‐MoO <sub>3</sub> /TiO <sub>2</sub> heterostructures can form a stable Mo‐O‐Ti bonding mode at the interface. Electrons transfer from TiO <sub>2</sub> (001) surface to the α‐MoO <sub>3</sub> , leading to the enhancement of the valence band and the optical absorption spectrum in visible light region. In addition, this proper charge transfer generates a built‐in electric field between the interface regions of bilayer α‐MoO <sub>3</sub> /TiO <sub>2</sub> heterostructure and forms a favorable type‐II band alignment between the two α‐MoO <sub>3</sub> layers. The α‐MoO <sub>3</sub> /TiO <sub>2</sub> heterostructure can prevent the recombination of the electron‐hole pairs; thus, excite electrons can easily move from TiO <sub>2</sub> to the inner layer, and then to the outer layer of α‐MoO <sub>3</sub> . These results demonstrate that the bilayer α‐MoO <sub>3</sub> /TiO <sub>2</sub> heterostructure, especially the outer layer α‐MoO <sub>3</sub> , has efficient photoelectric performance. </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”>摘要</标题> >金属氧化物半导体的耦合已成为改善光子产生的分离的有效方法载体和光吸收效率。在本研究中，我们探讨了单层和双层α-moo <sub> 3 </ sub>在TiO <sub> 2 </ sub>（001）表面上的电子和光学性质。观察到α-moo <sub> 3 </ sub> / tiO <sub> 2 </ sub>异质结构可以在界面处形成稳定的Mo-O-Ti键合模式。电子从TiO <sub> 2 </ sub>（001）表面转移到α-moo <sub> 3 </ sub>，导致可见光区域中的价带和光学吸收光谱的增强。此外，这种适当的电荷转移在双层α-moo <sub> 3 </ sub> / tiO <sub> 2 </ sub>异质结构之间的接口区域之间产生内置电场，并形成有利的II频段两个α-moo <sub> 3 </ sub>图层之间的对齐。 α-moo <sub> 3 </ sub> / tiO <sub> 2 </ sub>异质结构可以防止电子孔对的重组;因此，激发电子可以容易地从TiO <sub> 2 </ sub>到内层移动，然后到α-moo <sub> 3 </ sub>的外层。这些结果表明，双层α-moo <sub> 3 </ sub> / tiO <sub> 2 </ sub>异质结构，特别是外层α-moo <sub> 3 </ sub>，具有有效的光电性能。 </ 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>2018年第18期</span><b style="margin: 0 2px;">|</b><span>共8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=Meng Qiangqiang&option=202" target="_blank" rel="nofollow">Meng Qiangqiang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Fan Lele&option=202" target="_blank" rel="nofollow">Fan Lele;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhu Lei&option=202" target="_blank" rel="nofollow">Zhu Lei;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Xu Ning&option=202" target="_blank" rel="nofollow">Xu Ning;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhang Qinfang&option=202" target="_blank" rel="nofollow">Zhang Qinfang;</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>Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu ProvinceYancheng Institute of TechnologyYancheng Jiangsu 224051 P. R. China;</p> <p>Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu ProvinceYancheng Institute of TechnologyYancheng Jiangsu 224051 P. R. China;</p> <p>Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu ProvinceYancheng Institute of TechnologyYancheng Jiangsu 224051 P. R. China;</p> <p>Physics DepartmentYancheng Institute of TechnologyYancheng 224051 P. R. China;</p> <p>School of Materials EngineeringYancheng Institute of TechnologyYancheng 224051 P. R. China;</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;"> </p> </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" 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</b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020311775431.html">外加电场对TiO2及掺杂TiO2(001)表面电子结构和光学性能影响的DFT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=黄德伟&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 黄德伟</a> <span> . 2017</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061204110672.html">一种基于FTO/TiO<Sub>2</Sub>/MoO<Sub>3</Sub>异质结的紫外探测器及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN109728122B </span> <span> . 2020.11.20</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120100662671.html">一种基于FTO/TiO<Sub>2</Sub>/MoO<Sub>3</Sub>异质结的紫外探测器及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN109728122A </span> <span> . 2019-05-07</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130405889238.html">TiO2-B First Synthesis of Uniformly Ordered Mesoporous TiO2-B and Its Optical and Photocatalytic Properties</a> <b>[P]</b> . <span> 外国专利：  KR101877124B1 </span> <span> . 2018-07-10</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：TiO2-B均匀有序介孔TiO2-B的首次合成及其光学和光催化性能 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130406047345.html">TiO2-B First Synthesis of Uniformly Ordered Mesoporous TiO2-B and Its Optical and Photocatalytic Properties</a> <b>[P]</b> . <span> 外国专利：  KR20180027837A </span> <span> . 2018-03-15</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：TiO2-B均匀有序介孔TiO2-B的首次合成及其光学和光催化性能 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130401826368.html">Method for hydrothermal synthesis of three dimensional Bi<Sub>4</Sub>MoO<Sub>9</Sub>/TiO<Sub>2 </Sub>nanostructure heterojunction</a> <b>[P]</b> . <span> 外国专利：  US10486138B2 </span> <span> . 2019-11-26</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：水热合成三维Bi <Sub> 4 </ Sub> MoO <Sub> 9 </ Sub> / TiO <Sub> 2 </ Sub>纳米结构异质结的方法 </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: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704019755904','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div 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Electronic and optical properties of α‐MoO 33 /TiO 22 heterostructures: A DFT study

摘要

Electronic and optical properties of α‐MoO ₃3 /TiO ₂2 heterostructures: A DFT study