搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Mg2Si化合物在静水压下的电子输运性能研究

朱岩 张新宇 张素红 马明臻 刘日平 田宏燕

引用本文:
Citation:

Mg2Si化合物在静水压下的电子输运性能研究

朱岩, 张新宇, 张素红, 马明臻, 刘日平, 田宏燕

Electron transport properties of Mg2Si under hydrostatic pressures

Zhu Yan, Zhang Xin-Yu, Zhang Su-Hong, Ma Ming-Zhen, Liu Ri-Ping, Tian Hong-Yan
PDF
导出引用
  • 本文基于第一性原理采用全电势线性缀加平面波方法和波尔兹曼理论运算了在静水压下Mg2Si的电子和热电性能. 研究发现, 对于n型载流子控制Mg2Si输运性质, 应变达到0.02时, 室温情况下, 热电性能参数得到了明显提高, 其塞贝克系数增幅为26%, 功率因数增幅47%; 高温时, 功率因数增幅45%. 而对于主要载流子为空穴时, 其热电系数最值出现在应变为0.01时. 但其数值与未施加静水压的结构相比提高不多, 表明对于p型Mg2Si半导体应变对其输运性能的影响不大. 并且结合电子能带结构图解释这些现象.
    The electronic and thermoelectric properties of Mg2Si under hydrostatic pressures have been investigated using the first principles calculations with general potential linearized augmented plane-wave method and the semiclassical Boltzmann theory with the rigid band approach and the constant scattering time relaxation approximation. In this work, the hydrostatic pressure is simulated by applying equiaxial strain method for the cubic anti-fluorite structure of Mg2Si in space group Fm3m. The strain values ranging from -0.03 to 0.03 describe the compressive and tensile Processes under pressure. The band structure, electrical conductivity, Seebeck coefficient and power factor have been calculated and analyzed in detail.#br#From the band structure in Mg2Si one can see that the bottom of the conduction band shows significant changes under strains. Especially, when the strain is up to 0.02, there are two twofold-degeneracy states occurring at the center of the Brillouin zone. The top of the valence band shows a slight change due to the strain effect. For the unstrained structure, our calculated thermoelectric data are in accordance with other reports. Moreover, the results indicate that when the value of strain is up to 0.02, the transport properties get an optimal functioning of Mg2Si due to electron doping. At 300 K, the Seebeck coefficient improves obviously and comes up to 126%. And the power factor is up to 47% (45%) at T=300 K (700 K). Consequently, the thermoelectric properties can be improved through applying negative pressures to the Mg2Si crystal. For the case of hole doping, the transport parameters change obviously at a small strain value, and change gently at a high strain values. When the strain is up to 0.01, the Seebeck coefficient reaches the maximum value 439 μV/K-1. But, the power factor only increases 0.9%–2%. Hence, we can conclude that the hydrostatic pressures have a slight influence on the thermoelectric properties of hole-doped materials.
    • 基金项目: 国家自然科学基金(批准号: 51002130, 51121061), 燕山大学优秀博士生科学基金和河北省高等学校科学技术研究项目(批准号:Z2011158) 资助的课题.
    • Funds: Project supported by the National Natural swence Foundation of China (Grant Nos. 51002130, 51121061), the Science Foundation of Yanshan University for the Excellent Ph. D. Students, and Education Department of Hebei Province (Grant No. Z2011158).
    [1]

    Zaitsev V K, Fedorov M I, Gurieva E A, Eremin I S, Kondtantinov P P, Samunin A Y, Vedernikov M V 2006 Phys. Rev. B 74 045207

    [2]

    Han X P, Shao G S 2012 J. Appl. Phys. 112 013715

    [3]

    Liu W, Tan X J, Yin K, Liu H J, Tang X F, Shi J, Zhang Q J, Uher C 2012 Phys. Rev. Lett. 108 166601

    [4]

    Hinsche N F, Yavorsky B Y, Gradhand M, Czerner M, Winkler M, KÖnig J, BÖttner H, Mertig I, Zahn P 2012 Phys. Rev. B 86 085323

    [5]

    2013 Scripta Mater 69 606

    [6]

    Zhang H, Luo J, Zhu H T, Liu Q L, Liang J K, Rao G H 2012 Acta Phys. Sin. 8 086101 (in Chinese) [张贺, 骆军, 朱航天, 刘泉林, 梁敬魁, 绕光辉 2012 物理学报 8 086101]

    [7]

    Sun Z, Chen S P, Yang J F, Meng Q S, Cui J L 2014 Acta Phys. Sin. 63 057201 (in Chinese) [孙政, 陈少平, 杨江锋, 孟庆森, 崔教林 2014 物理学报 63 057201]

    [8]

    Xue L, Xu B, Yi L 2014 Chin. Phys. B 23 037103

    [9]

    Zhang H, Luo J, Zhu H T, Liu Q L, Liang J K, Li J B, Liu G Y 2012 Chin. Phys. B 21 106101

    [10]

    Balout H, Boulet P, Record M C 2014 Intermetallics 50 8

    [11]

    Blaha P, Schwarz K, Sorantin P, Trickey S B 1990 Comput. Phys. Commun. 59 399

    [12]

    Madsen G K H, BoltzTraP S D J 2006 Comput. Phys. Commun. 175 67

    [13]

    Anastassakis E, Hawranek J P 1972 Phys. Rev. B 5 4003

    [14]

    Zhang J, Fan Z, WangY Q, Zhou B L 2000 Mater. Sci. Eng. A 281 104

    [15]

    Hinsche N F, Mertig I, Zahn P 2011 J. Phys.: Condens. Matter 23 295502

    [16]

    Koenig P, Lynch D W, Danielson G C 1961 J. Phys. Chem. Solids 20 122

    [17]

    Ong K P, Singh D J, Wu P 2011 Phys. Rev. B 83 115110

    [18]

    Boulet P, Record M C 2011 J. Chem. Phys. 135 234702

    [19]

    Akasaka M, Iida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T, Hamada N 2008 J. Appl. Phys. 104 013703

    [20]

    Tani J I, Kido H 2007 Intermetallics 15 1202

  • [1]

    Zaitsev V K, Fedorov M I, Gurieva E A, Eremin I S, Kondtantinov P P, Samunin A Y, Vedernikov M V 2006 Phys. Rev. B 74 045207

    [2]

    Han X P, Shao G S 2012 J. Appl. Phys. 112 013715

    [3]

    Liu W, Tan X J, Yin K, Liu H J, Tang X F, Shi J, Zhang Q J, Uher C 2012 Phys. Rev. Lett. 108 166601

    [4]

    Hinsche N F, Yavorsky B Y, Gradhand M, Czerner M, Winkler M, KÖnig J, BÖttner H, Mertig I, Zahn P 2012 Phys. Rev. B 86 085323

    [5]

    2013 Scripta Mater 69 606

    [6]

    Zhang H, Luo J, Zhu H T, Liu Q L, Liang J K, Rao G H 2012 Acta Phys. Sin. 8 086101 (in Chinese) [张贺, 骆军, 朱航天, 刘泉林, 梁敬魁, 绕光辉 2012 物理学报 8 086101]

    [7]

    Sun Z, Chen S P, Yang J F, Meng Q S, Cui J L 2014 Acta Phys. Sin. 63 057201 (in Chinese) [孙政, 陈少平, 杨江锋, 孟庆森, 崔教林 2014 物理学报 63 057201]

    [8]

    Xue L, Xu B, Yi L 2014 Chin. Phys. B 23 037103

    [9]

    Zhang H, Luo J, Zhu H T, Liu Q L, Liang J K, Li J B, Liu G Y 2012 Chin. Phys. B 21 106101

    [10]

    Balout H, Boulet P, Record M C 2014 Intermetallics 50 8

    [11]

    Blaha P, Schwarz K, Sorantin P, Trickey S B 1990 Comput. Phys. Commun. 59 399

    [12]

    Madsen G K H, BoltzTraP S D J 2006 Comput. Phys. Commun. 175 67

    [13]

    Anastassakis E, Hawranek J P 1972 Phys. Rev. B 5 4003

    [14]

    Zhang J, Fan Z, WangY Q, Zhou B L 2000 Mater. Sci. Eng. A 281 104

    [15]

    Hinsche N F, Mertig I, Zahn P 2011 J. Phys.: Condens. Matter 23 295502

    [16]

    Koenig P, Lynch D W, Danielson G C 1961 J. Phys. Chem. Solids 20 122

    [17]

    Ong K P, Singh D J, Wu P 2011 Phys. Rev. B 83 115110

    [18]

    Boulet P, Record M C 2011 J. Chem. Phys. 135 234702

    [19]

    Akasaka M, Iida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T, Hamada N 2008 J. Appl. Phys. 104 013703

    [20]

    Tani J I, Kido H 2007 Intermetallics 15 1202

  • [1] 余跃, 杨恒玉, 周五星, 欧阳滔, 谢国锋. 第一性原理研究单层Ge2X4S2 (X = P, As)的热电性能. 物理学报, 2023, 72(7): 077201. doi: 10.7498/aps.72.20222244
    [2] 王坤, 乔英杰, 张晓红, 王晓东, 郑婷, 白成英, 张一鸣, 都时禹. 理想拉伸/剪切应变对U3Si2化学键键长及电荷密度分布影响的第一性原理研究. 物理学报, 2022, 71(22): 227102. doi: 10.7498/aps.71.20221210
    [3] 潘凤春, 林雪玲, 王旭明. 应变对(Ga, Mo)Sb磁学和光学性质影响的理论研究. 物理学报, 2022, 71(9): 096103. doi: 10.7498/aps.71.20212316
    [4] 王娜, 许会芳, 杨秋云, 章毛连, 林子敬. 单层CrI3电荷输运性质和光学性质应变调控的第一性原理研究. 物理学报, 2022, 71(20): 207102. doi: 10.7498/aps.71.20221019
    [5] 姜楠, 李奥林, 蘧水仙, 勾思, 欧阳方平. 应变诱导单层NbSi2N4材料磁转变的第一性原理研究. 物理学报, 2022, 71(20): 206303. doi: 10.7498/aps.71.20220939
    [6] 卢群林, 杨伟煌, 熊飞兵, 林海峰, 庄芹芹. 双轴向应变对单层GeSe气体传感特性的影响. 物理学报, 2020, 69(19): 196801. doi: 10.7498/aps.69.20200539
    [7] 左博敏, 袁健美, 冯志, 毛宇亮. 应力调控下二维硒化锗五种同分异构体的第一性原理研究. 物理学报, 2019, 68(11): 113103. doi: 10.7498/aps.68.20182266
    [8] 付正鸿, 李婷, 单美乐, 郭糠, 苟国庆. H对Mg2Si力学性能影响的第一性原理研究. 物理学报, 2019, 68(17): 177102. doi: 10.7498/aps.68.20190368
    [9] 薛丽, 任一鸣. CuGaTe2和CuInTe2的电子和热电性质的第一性原理研究. 物理学报, 2016, 65(15): 156301. doi: 10.7498/aps.65.156301
    [10] 嘉明珍, 王红艳, 陈元正, 马存良, 王辉. Al, Fe, Mg掺杂Li2MnSiO4的电子结构和电化学性能的第一性原理研究. 物理学报, 2015, 64(8): 087101. doi: 10.7498/aps.64.087101
    [11] 王疆靖, 邵瑞文, 邓青松, 郑坤. 应变加载下Si纳米线电输运性能的原位电子显微学研究. 物理学报, 2014, 63(11): 117303. doi: 10.7498/aps.63.117303
    [12] 黄有林, 侯育花, 赵宇军, 刘仲武, 曾德长, 马胜灿. 应变对钴铁氧体电子结构和磁性能影响的第一性原理研究. 物理学报, 2013, 62(16): 167502. doi: 10.7498/aps.62.167502
    [13] 谢剑锋, 曹觉先. 六角氮化硼片能带结构的应变调控. 物理学报, 2013, 62(1): 017302. doi: 10.7498/aps.62.017302
    [14] 张建新, 高爱华, 郭学锋, 任磊. Mg-Sn-Si合金中Mg2(Si,Sn)复合相的结构与性能研究. 物理学报, 2013, 62(17): 178101. doi: 10.7498/aps.62.178101
    [15] 吴木生, 徐波, 刘刚, 欧阳楚英. 应变对单层二硫化钼能带影响的第一性原理研究. 物理学报, 2012, 61(22): 227102. doi: 10.7498/aps.61.227102
    [16] 彭华, 王春雷, 李吉超, 王洪超, 王美晓. Mg2Si的电子结构和热电输运性质的理论研究. 物理学报, 2010, 59(6): 4123-4129. doi: 10.7498/aps.59.4123
    [17] 宋建军, 张鹤鸣, 戴显英, 胡辉勇, 宣荣喜. 第一性原理研究应变Si/(111)Si1-xGex能带结构. 物理学报, 2008, 57(9): 5918-5922. doi: 10.7498/aps.57.5918
    [18] 彭丽萍, 徐 凌, 尹建武. N掺杂锐钛矿TiO2光学性能的第一性原理研究. 物理学报, 2007, 56(3): 1585-1589. doi: 10.7498/aps.56.1585
    [19] 潘志军, 张澜庭, 吴建生. CoSi电子结构第一性原理研究. 物理学报, 2005, 54(1): 328-332. doi: 10.7498/aps.54.328
    [20] 潘志军, 张澜庭, 吴建生. 掺杂半导体β-FeSi2电子结构及几何结构第一性原理研究. 物理学报, 2005, 54(11): 5308-5313. doi: 10.7498/aps.54.5308
计量
  • 文章访问数:  4554
  • PDF下载量:  347
  • 被引次数: 0
出版历程
  • 收稿日期:  2014-10-07
  • 修回日期:  2014-11-05
  • 刊出日期:  2015-04-05

/

返回文章
返回