-
探索低维体系电子态的调控规律可以为构筑下一代微纳电子学器件提供理论基础.本文采用第一性原理计算研究了一维螺旋型Se原子链的结构性质和电子性质.结果发现,该结构比直线型结构能量要低得多,且具有动力学和热力学稳定性.能带计算表明,这种螺旋型一维原子链结构是带隙约为2.0 eV的半导体,且在X点附近展现出Rashba型的自旋劈裂.这种特殊的原子链结构便于人们通过应力调控其电子性质.计算结果表明,5%的拉伸应变就可以将其带隙减小20%,而5%的压缩应变将Rashba能量偏移则增大到平衡体积时的2倍多.此外,其价带是一条平带,引入空穴掺杂可以诱导产生磁性,从而使体系转变为半金属.进一步增加空穴掺杂,体系转变为铁磁金属.同样,这种掺杂效应还出现在一维螺旋型Te原子链中.Tuning the electronic properties of low-dimensional materials is helpful for building nanoelectronic devices. Here, we investigate the structural and electronic structures of one-dimensional helical Se atomic chain using first-principles calculations. Our results find that this structure has a much lower energy than the one with a straight-line structure. Our phonon calculations and ab initio molecular dynamics simulations suggest that this structure is both dynamically and thermally stable. The band structure shows that it is a semiconductor with a gap of about 2.0 eV with Rashba-type splitting near the X point. The helical structure is good for tuning the electronic properties using strains. As a result, a 5% strain leads to a 20% change in the band gap while the Rashba energy offset is doubled. Moreover, we find that the valence band is a flat band, over which hole doping can induce ferromagnetism and the system becomes a half-metal. Further increasing the doping level can drive the system to be a ferromagnetic metal. Such a strategy is then applied to the Te counterpart and similar results are obtained.
-
Keywords:
- one-dimensional atomic chain /
- Rashba effect /
- electronic structure /
- strain tuning /
- flat band
-
[1] Bychkov Y A, Rashba É I 1984 JETP Lett 39 78
[2] Datta S, Das B 1990 Appl Phys Lett 56 665
[3] Fu L, Kane C L, Mele E J 2007 Phys. Rev. Lett. 98 106803
[4] Qi X L, Zhang S C, 2011 Rev. Mod. Phys. 83 1057
[5] LaShell S, McDougall B A, Jensen E 1996 Phys. Rev. Lett. 77 3419
[6] Koroteev Y M, Bihlmayer G, Gayone J E, Chulkov E V, Blügel S, Echenique P M, Hofmann Ph 2004 Phys. Rev. Lett. 93 046403
[7] Ast C R, Henk J, Ernst A, Moreschini L, Falub M C, Pacilé D, Bruno P, Kern K, Grioni M 2007 Phys Rev Lett 98 186807
[8] Bihlmayer G, Blügel S, Chulkov E V 2007 Phys Rev B 75 195414
[9] Meier F, Petrov V, Guerrero S, Mudry C, Patthey L, Osterwalder J, Dil J H 2009 Phys Rev B 79 241408
[10] Yaji K, Ohtsubo Y, Hatta S, Okuyama H, Miyamoto K, Okuda T, Kimura A, Namatame H, Taniguchi M, Aruga T 2010 Nat Commun 1 17
[11] Matetskiy A V, Ichinokura S, Bondarenko L V, Tupchaya A Y, Gruznev D V, Zotov A V, Saranin A A, Hobara R, Takayama A, Hasegawa S 2015 Phys. Rev. Lett. 115 147003
[12] Qin W, Li L, Zhang Z 2019 Nat Phys 15 796
[13] 龚士静, 段纯刚. 金属表面Rashba自旋轨道耦合作用研究进展. 物理学报 2015, 64(18):187103
Gong S, Duan C 2015 Acta Phys. Sin. 64 187103.
[14] Ming W, Wang Z F, Zhou M, Yoon M, Liu F 2016 Nano Lett 16 404
[15] Ishizaka K, Bahramy M S, Murakawa H, Sakano M, Shimojima T, Sonobe T, Koizumi K, Shin S, Miyahara H, Kimura A, Miyamoto K, Okuda T, Namatame H, Taniguchi M, Arita R, Nagaosa N, Kobayashi K, Murakami Y, Kumai R, Kaneko Y, Onose Y, Tokura Y 2011 Nat Mater 10 521
[16] Chen M, Liu F 2021 Natl. Sci. Rev. 8 nwaa241
[17] Sante D D, Barone P, Bertacco R, Picozzi S 2012 Adv. Mater. 25 509
[18] Meng Y H, Bai W, Gao H, Gong S J, Wang J Q, Duan C G, Chu J H 2017 Nanoscale 9 17957
[19] Hanakata P Z, Rodin A S, Park H S, Campbell D K, Castro Neto A H 2018 Phys. Rev. B 97 235312
[20] Iijima S 1991 Nature 9 56
[21] Kondo Y, Takayanagi K 1997 Phys. Rev. Lett. 79 3455
[22] Dresselhaus M S, Lin Y M, Rabin O, Jorio A, Souza Filho A G, Pimenta M A, Saito R, Samsonidze G G, Dresselhaus G 2003 Mater. Sci. Eng. C 23 129
[23] Qin J K, Liao P Y, Si M, Gao S, Qiu G, Jian J, Wang Q, Zhang S Q, Huang S, Charnas A, Wang Y, Kim M J, Wu W, Xu X, Wang H Y,Yang L, Yap Y K, Ye P D 2020 Nat Electron. 3 141
[24] Du Y, Qiu G, Wang Y, Si M, Xu X, Wu W, Ye P D 2017 Nano Lett. 17 3965
[25] Ren W, Ye J T, Shi W, Tang Z K, Chan C T and Sheng P 2009 New J. Phys. 11 103014
[26] Hirayama M, Okugawa R, Ishibashi S, Murakami S, Miyake T 2015 Phys. Rev. Lett. 114 206401
[27] Han J, Zhang A, Chen M, Gao W, Jiang Q 2020 Nanoscale 12 10277
[28] Andharia E, Kaloni T P, Salamo G J, Yu S Q, Churchill H O H, Barraza-Lopez S 2018 Phys. Rev. B 98 035420
[29] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[30] Blochl P E 1994 Phys. Rev. B 50 17953 31
[31] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[32] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33] Togo A, Tanaka I 2015 Scr. Mater. 108 1
计量
- 文章访问数: 94
- PDF下载量: 4
- 被引次数: 0