便携式电池正极材料V_(2)O_(5)金属阳离子掺杂筛选工程研究  

Engineering Research on Metal Cation Doping and Screening for Portable Battery Cathode Material V_(2)O_(5)

作　　者：刘贺雪 卢璇 楚孟佳 王辰 纪登辉 李梅[2] 李金花 李秀玲[3] LIU Hexue;LU Xuan;CHU Mengjia;WANG Chen;JI Denghui;LI Mei;LI Jinhua;LI Xiuling(Science College,Shijiazhuang University,Shijiazhuang 050035,China;School of Physical Science and Technology,Yangzhou University,Yangzhou 225009,China;College of Physics,Hebei Normal University,Shijiazhuang 050024,China)

机构地区：[1]石家庄学院理学院,河北石家庄050035 [2]扬州大学物理科学与技术学院,江苏扬州225009 [3]河北师范大学物理学院,河北石家庄050024

出　　处：《宁夏工程技术》2022年第4期331-335,341,共6页Ningxia Engineering Technology

基　　金：2021年河北省大学生创新创业训练计划(S202110102027);2021年石家庄学院大学生创新创业训练计划项目(scxm019);石家庄学院新工科研究与改革实践项目(JGXM-202154G);石家庄市高等教育科学研究项目(20191023,20191007);石家庄学院博士科研启动基金(20BS019);河北省应用技术大学研究会课题(JY2019015);河北省科技厅科学普及专项(19K57635D)。

摘　　要：为了解决阳离子是否可以掺杂进入便携式电池正极材料α-V_(2)O_(5)结构以及掺杂的元素种类问题,基于量子力学的方势垒模型,考虑不同势垒宽度以及势垒修正常数的影响作用,探究在形成的α-V_(2-x)M_(x)O_(5)(M为阳离子)晶体结构中,+5价阳离子相对于V^(5+)阳离子形成结构的概率,并通过第一性原理计算,获得了部分掺杂晶体结构的性能。计算结果表明:仅有31种+5价阳离子可以替代V^(5+)阳离子掺杂进入晶格,其中金属元素为Cr,Mn,Fe,Rb,Sr,Nb,Mo,Sb,Te,La,Ce,Pr,Lu,Pb,Bi,可以进行完全掺杂的元素为P,As,Nb,Mo,Sb,Te,La,Pr,Bi;势垒宽度以及势垒修正常数虽然对筛选结果存在影响,但起不到决定性作用;仿真计算得出的α-V_(2)O_(5)的带隙为2.103 13 eV,Cr,Mn,Fe的掺杂机制遵循n型掺杂机制,掺杂后带隙降低,电子跃迁能力增强。To solve the problem of whether and what cations can be doped into the portable battery cathode material α-V_(2)O_(5)structure,based on the square potential model of quantum mechanics and considering the influence of different barrier widths and barrier correction constants,the probability of pentavalent cations forming a structure relative to V^(5+)cations in the formedα-V_(2-x)M_(x)O_(5)(M is cation) crystal structure was explored.Furthermore,the properties of some doped crystal structures were obtained by first-principles calculation.The calculated results show that only 31 pentavalent cations can substitute for V^(5+)cation and be doped into the crystal lattice,including metal ions of Cr,Mn,Fe,Rb,Sr,Nb,Mo,Sb,Te,La,Ce,Pr,Lu,Pb,Bi,and other elements that can be completely doped of P,As,Nb,Mo,Sb,Te,La,Pr,Bi.The barrier widths and barrier correction constants have an effect (but not decisive) on the screening results.The band gap of α-V_(2)O_(5)calculated by simulation is 2.103 13 e V.The doping mechanism of Cr,Mn and Fe follows the n-type doping mechanism,whose band gaps decrease and electron transition ability increase after doping.

关 键 词：V_(2)O_(5) 方势垒模型 第一性原理 掺杂 内聚能 

分 类 号：O469[理学—凝聚态物理] TM911[理学—电子物理学]