High anisotropic thermoelectric effect in palladium phosphide sulphide

Kaur Prabhjot; Chakraverty Suvankar; Ganguli Ashok Kumar; Bera Chandan

摘要

Abstract <section xml:id="pssb201700021-sec-0001"> > We have performed density functional theory (DFT) in combination with Boltzmann transport calculation to theoretically estimate the thermoelectric properties of ternary palladium pnictide chalcogenide, PdPS. A large thermopower, S , both for p‐type ( <mat:math xmlns:mat="http://www.w3.org/1998/Math/MathML" altimg="urn:x-wiley:15213951:media:pssb201700021:pssb201700021-math-0001" xmlns:wiley="http://www.wiley.com/namespaces/wiley/wiley" wiley:location="equation/pssb201700021-math-0001.png" display="inline"> <mat:mo>～</mat:mo> <mat:mn>345</mat:mn> <mat:mspace width="thinmathspace"/> <mat:mi mathvariant="normal">μ</mat:mi> <mat:mspace width="-0.16667em"/> <mat:mspace width="-0.16667em"/> <mat:mrow> <mat:mi mathvariant="normal">V</mat:mi> <mat:mspace width="thinmathspace"/> <mat:msup> <mat:mi>K</mat:mi> <mat:mrow> <mat:mo>?</mat:mo> <mat:mn>1</mat:mn> </mat:mrow> </mat:msup> </mat:mrow> </mat:math> ), and n‐type ( <mat:math xmlns:mat="http://www.w3.org/1998/Math/MathML" altimg="urn:x-wiley:15213951:media:pssb201700021:pssb201700021-math-0002" xmlns:wiley="http://www.wiley.com/namespaces/wiley/wiley" wiley:location="equation/pssb201700021-math-0002.png" display="inline"> <mat:mo>～</mat:mo> <mat:mn>335</mat:mn> <mat:mspace width="thinmathspace"/> <mat:mi mathvariant="normal">μ</mat:mi> <mat:mspace width="-0.16667em"/> <mat:mspace width="-0.16667em"/> <mat:mrow> <mat:mi mathvariant="normal">V</mat:mi> <mat:mspace width="thinmathspace"/> <mat:msup> <mat:mi>K</mat:mi> <mat:mrow> <mat:mo>?</mat:mo> <mat:mn>1</mat:mn> </mat:mrow> </mat:msup> </mat:mrow> </mat:math> ) PdPS at temperature, <mat:math xmlns:mat="http://www.w3.org/1998/Math/MathML" altimg="urn:x-wiley:15213951:media:pssb201700021:pssb201700021-math-0003" xmlns:wiley="http://www.wiley.com/namespaces/wiley/wiley" wiley:location="equation/pssb201700021-math-0003.png" display="inline"> <mat:mi>T</mat:mi> <mat:mo>=</mat:mo> <mat:mn>300</mat:mn> </mat:math> K and carrier concentration, <mat:math xmlns:mat="http://www.w3.org/1998/Math/MathML" altimg="urn:x-wiley:15213951:media:pssb201700021:pssb201700021-math-0004" xmlns:wiley="http://www.wiley.com/namespaces/wiley/wiley" wiley:location="equation/pssb201700021-math-0004.png" display="inline"> <mat:mi>n</mat:mi> <mat:mo>=</mat:mo> <mat:msup> <mat:mn>10</mat:mn> <mat:mn>20</mat:mn> </mat:msup> <mat:msup> <mat:mi mathvariant="normal">cm</mat:mi> <mat:mrow> <mat:mo>?</mat:mo> <mat:mn>3</mat:mn> </mat:mrow> </mat:msup> </mat:math> has been observed. The orthorhombic PdPS has large anisotropic power factor in its three crystallographic directions, which may enable the designing of nanostructured thermoelectric devices in the temperature range of 300–800?K. We also show that thermal conductivity is considerably low <mat:math xmlns:mat="http://www.w3.org/1998/Math/MathML" altimg="urn:x-wiley </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 XMLNS =“http://www.wiley.com/namespaces/wiley”type =“main”xml：lang =“en” <标题类型=“main”>抽象</ title> <第XML：ID =“PSSB201700021-SEC-0001”> > 我们已经与Boltzmann运输计算结合使用了密度泛函理论（DFT），从理论上估计了三元钯氯化物，PDP的热电性能。一个大的热电机， s </ i> ，适用于p型（ <mat：math xmlns：mat =“http://www.w3.org/1998/math/mathml”altimg =“urn：x-wiley：15213951：媒体：pssb201700021：pssb201700021-math-0001”xmlns：wiley = “http://www.wiley.com/namespaces/wiley/wiley”wiley：location =“等式/ pssb201700021-math-0001.png”显示=“内联”> <mat：mo>〜</ mat：mo> <MAT：MN> 345 </ MAT：MN> <mat：mspace width =“thinmathspace”/> <mat：mi mathvariant =“正常”>μ</ mat：mi> <mat：mspace width =“ - 0.16667EM”/> <mat：mspace width =“ - 0.16667EM”/> <MAT：MROW> <mat：mi mathvariant =“正常”> v </ mat：mi> <mat：mspace width =“thinmathspace”/> <mat：msup> <MAT：MI> K </ MAT：MI> <MAT：MROW> <mat：mo>？</ mat：mo> <MAT：MN> 1 </ MAT：MN> </ mat：MROW> </ mat：msup> </ mat：MROW> </ mat：math> ）和n型（ <垫：数学的xmlns：垫= “http://www.w3.org/1998/Math/MathML” altimg = “瓮：X-威利：15213951：介质：pssb201700021：pssb201700021-数学-0002” 的xmlns：威利= “http://www.wiley.com/namespaces/wiley/wiley”wiley：location =“等式/ pssb201700021-math-0002.png”显示=“内联”> <mat：mo>〜</ mat：mo> <MAT：MN> 335 </ MAT：MN> <mat：mspace width =“thinmathspace”/> <mat：mi mathvariant =“正常”>μ</ mat：mi> <mat：mspace width =“ - 0.16667EM”/> <mat：mspace width =“ - 0.16667EM”/> <MAT：MROW> <mat：mi mathvariant =“正常”> v </ mat：mi> <mat：mspace width =“thinmathspace”/> <mat：msup> <MAT：MI> K </ MAT：MI> <MAT：MROW> <mat：mo>？</ mat：mo> <MAT：MN> 1 </ MAT：MN> </ mat：MROW> </ mat：msup> </ mat：MROW> </ mat：math> ）PDP在温度下， <垫：数学的xmlns：垫= “http://www.w3.org/1998/Math/MathML” altimg = “瓮：X-威利：15213951：介质：pssb201700021：pssb201700021-数学-0003” 的xmlns：威利= “http://www.wiley.com/namespaces/wiley/wiley”wiley：location =“等式/ pssb201700021-math-0003.png”显示=“内联”> <MAT：MI> T </ MAT：MI> <mat：mo> = </ mat：mo> <MAT：MN> 300 </ MAT：Mn> </ mat：math> k和载体浓度， <垫：数学的xmlns：垫= “http://www.w3.org/1998/Math/MathML” altimg = “瓮：X-威利：15213951：介质：pssb201700021：pssb201700021-数学-0004” 的xmlns：威利= “http://www.wiley.com/namespaces/wiley/wiley”wiley：location =“等式/ pssb201700021-math-0004.png”显示=“内联”> <MAT：MI> N </ MAT：MI> <mat：mo> = </ mat：mo> <mat：msup> <MAT：MN> 10 </ MAT：MN> <MAT：MN> 20 </ MAT：MN> </ mat：msup> <mat：msup> <mat：mi mathvariant =“正常”> cm </ mat：mi> <MAT：MROW> <mat：mo>？</ mat：mo> <MAT：Mn> 3 </ mat：Mn> </ mat：MROW> </ mat：msup> </ mat：math> 已被观察到。正晶片PDP具有三个晶体图中具有大的各向异性功率因数，其可以使纳米结构的热电器件的设计在300-800？K的温度范围内。我们还表明导热率相当低 <mat：math xmlns：mat =“http://www.w3.org/1998/math/mathml”altimg =“urn：x-wiley </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-29289/'>《Physica status solidi, B. Basic research》</a> <b style="margin: 0 2px;">|</b><span>2017年第9期</span><b style="margin: 0 2px;">|</b><span>共1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=Kaur Prabhjot&option=202" target="_blank" rel="nofollow">Kaur Prabhjot;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chakraverty Suvankar&option=202" target="_blank" rel="nofollow">Chakraverty Suvankar;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ganguli Ashok Kumar&option=202" target="_blank" rel="nofollow">Ganguli Ashok Kumar;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bera Chandan&option=202" target="_blank" rel="nofollow">Bera Chandan;</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>Institute of Nano Science and TechnologyHabitat Centre Phase‐10Sector‐64 Mohali Punjab 160062 India;</p> <p>Institute of Nano Science and TechnologyHabitat Centre Phase‐10Sector‐64 Mohali Punjab 160062 India;</p> <p>Institute of Nano Science and TechnologyHabitat Centre Phase‐10Sector‐64 Mohali Punjab 160062 India;</p> <p>Institute of Nano Science and TechnologyHabitat Centre Phase‐10Sector‐64 Mohali Punjab 160062 India;</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/1171.html" title="固体物理学">固体物理学;</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=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=PdPS&option=203" rel="nofollow">PdPS;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Phonon transport&option=203" rel="nofollow">Phonon transport;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Seebeck coefficient&option=203" rel="nofollow">Seebeck coefficient;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=ternary chalcogenides&option=203" rel="nofollow">ternary chalcogenides;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thermoelectric effect&option=203" rel="nofollow">thermoelectric effect;</a> </p> <div class="translation"> 机译：电子结构;PDPS;声子输送;塞贝克系数;三元硫属化物;热电效应; </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/0704020203656.html">High anisotropic thermoelectric effect in palladium phosphide sulphide</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kaur Prabhjot&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Kaur Prabhjot,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chakraverty Suvankar&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Chakraverty Suvankar,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ganguli Ashok Kumar&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ganguli Ashok Kumar,</a> <a href="/journal-foreign-29289/" target="_blank" rel="nofollow" class="tuijian_authcolor">Physica status solidi, B. 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href="/journal-cn-9804/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 化工环保 </a> </span> <span> . 2008</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_ciesc-journal_thesis/0201280181790.html">硫化物和硫/磷化合物的添加方式对石脑油热裂解结焦影响的研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王志远&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王志远</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=丁旭东&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,丁旭东</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王博研&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王博研</a> <span> <a href="/journal-cn-9151/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 化工学报 </a> </span> <span> . 2020</span><span>,第011期</span> </span> </div> </li> <li> <div> <b>6. 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and a thermoelectric device and a thermoelectric module comprising the same</a> <b>[P]</b> . <span> 外国专利：  KR101768973B1 </span> <span> . 2017-08-18</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：包括钯镀层和过渡金属镀层的热电材料，其制备方法以及包括该镀层和过渡金属镀层的热电器件和热电模块 </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('0704020203656','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 class="journalsub-pop-up" style="display: none"> <div 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