-
磁性半导体材料在自旋电子器件领域具有重要的应用前景. 本文设计了一些基于磁性半导体NiBr2单层的纳米器件结构, 并采用密度泛函理论结合非平衡格林函数方法, 研究了其自旋输运和光电性质. 结果表明, 在不同的输运方向(扶手椅形和锯齿形), NiBr2单层PN结二极管表现出明显的整流效应及自旋过滤效应, 这两种效应在其亚3 nm PIN结场效应晶体管中也同样存在. NiBr2单层PIN结场效应晶体管的电子传输受到栅极电压的调控, 电流随着栅极电压的增大受到抑制. 另外, NiBr2单层对蓝、绿光有较强的响应, 其光电晶体管在两种可见光的照射下可以产生较强的光电流. 本文研究结果揭示了NiBr2单层的多功能特性, 为镍基二卤化物在半导体自旋电子器件和光电器件领域的应用提供了重要参考.Magnetic semiconductor materials have potential applications in spintronic devices. In this work, some nano-device structures based on the magnetic semiconductor NiBr2 monolayer (NiBr2-ML) are designed, their spin-resolved transport and photoelectric properties are studied by using density functional theory combined with non-equilibrium Green’s function method. The results show that both the NiBr2-ML PN-junction diodes and sub-3 nanometer PIN-junction field-effect transistors (FETs) exhibit the significant rectification and spin filtering effects in either the armchair or the zigzag direction. The gates can obviously tune the electron transmission of the PIN-junction FETs. The current is significantly suppressed with the increase of gate voltage. In addition, NiBr2-ML has a strong response to the blue and green light, thus its phototransistor can generate a strong photocurrent under the irradiation of blue and green light. The research results in this paper reveal the multifunctional characteristics of NiBr2-ML, which provides an important reference for the application of nickel-based dihalides in semiconductor spintronic devices and optoelectronic devices.
-
Keywords:
- NiBr2 /
- magnetic material /
- spin polarization /
- spin electron transport
[1] Gong C, Li L, Li Z, Ji H, Stern A, Xia Y, Cao T, Bao W, Wang C, Wang Y, Qiu Z Q, Cava R J, Louie S G, Xia J, Zhang X 2017 Nature 546 265
Google Scholar
[2] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
Google Scholar
[3] Ataca C, Şahin H, Ciraci S 2012 J. Phys. Chem. C 116 8983
Google Scholar
[4] An Y P, Gong S J, Hou Y S, Li J, Wu R Q, Jiao Z Y, Wang T X, Jiao J T 2020 J. Phys. Condens. Matter 32 055503
Google Scholar
[5] An Y P, Hou Y S, Wang H, Li J, Wu R Q, Wang T X, Da H X, Jiao J T 2019 Phys. Rev. Appl. 11 064031
Google Scholar
[6] An Y P, Jiao J T, Hou Y S, Wang H, Wu D P, Wang T X, Fu Z M, Xu G L, Wu R Q 2018 Phys. Chem. Chem. Phys. 20 21552
Google Scholar
[7] An Y P, Jiao J T, Hou Y S, Wang H, Wu R Q, Liu C Y, Chen X N, Wang T X, Wang K 2019 J. Phys. Condens. Matter 31 065301
Google Scholar
[8] Feng B J, Zhang J, Zhong Q, Li W B, Li S, Li H, Cheng P, Sheng M, Chen L, Wu K H 2016 Nat. Chem. 8 563
Google Scholar
[9] Mannix A J, Zhou X F, Kiraly B, Wood J D, Alducin D, Myers B D, Liu X L, Fisher B L, Santiago U, Guest J R, Yacaman M J, Ponce A, Oganov A R, Hersam M C, Guisinger N P 2015 Science 350 1513
Google Scholar
[10] Arcudia J, Kempt R, Cifuentes-Quintal M E, Heine T, Merino G 2020 Phys. Rev. Lett. 125 196401
Google Scholar
[11] Huang B V, Clark G, Navarro-Moratalla E, Klein D R, Cheng R, Seyler K L, Zhong D, Schmidgall E, McGuire M A, Cobden D H, Yao W, Xiao D, Jarillo-Herrero P, Xu X D 2017 Nature 546 270
Google Scholar
[12] Deng Y J, Yu Y J, Song Y C, Zhang J Z, Wang N Z, Sun Z Y, Yi Y F, Wu Y Z, Wu S W, Zhu J Y, Wang J, Chen X H, Zhang Y B 2018 Nature 563 94
Google Scholar
[13] Fei Z Y, Huang B V, Malinowski P, Wang W B, Song T C, Sanchez J, Yao W, Xiao D, Zhu X Y, May A, Wu W D, Cobden D, Chu J H, Xu X D 2018 Nat. Mater. 17 778
Google Scholar
[14] Gong C, Zhang X 2019 Science 363 706
Google Scholar
[15] Zou J Y, He Z R, Xu G 2019 npj Comput. Mater. 5 96
Google Scholar
[16] An Y P, Wang K, Gong S J, Hou Y S, Ma C L, Zhu M F, Zhao C X, Wang T X, Ma S H, Wang H Y, Wu R Q, Liu W M 2021 npj Comput. Mater. 7 45
Google Scholar
[17] Chen J, Tang Q 2021 Chem. 27 9925
Google Scholar
[18] Mortazavi B, Javvaji B, Shojaei F, Rabczuk T, Shapeev A V, Zhuang X Y 2021 Nano Energy 82 105716
Google Scholar
[19] Wang L, Shi Y P, Liu M F, Zhang A, Hong Y L, Li R H, Gao Q, Chen M X, Ren W C, Cheng H M, Li Y Y, Chen X Q 2021 Nat. Commun. 12 2361
Google Scholar
[20] Yang J S, Zhao L N, Li S Q, Liu H S, Wang L, Chen M D, Gao J F, Zhao J J 2021 Nanoscale 13 5479
Google Scholar
[21] An Y P, Hou Y S, Wang K, Gong S J, Ma C L, Zhao C X, Wang T X, Jiao Z Y, Wang H Y, Wu R Q 2020 Adv. Funct. Mater. 30 2002939
Google Scholar
[22] An Y P, Hou Y S, Gong S J, Wu R Q, Zhao C X, Wang T X, Jiao Z Y, Wang H Y, Liu W M 2020 Phys. Rev. B 101 075416
Google Scholar
[23] Kezilebieke S, Huda M N, Vano V, Aapro M, Ganguli S C, Silveira O J, Glodzik S, Foster A S, Ojanen T, Liljeroth P 2020 Nature 588 424
Google Scholar
[24] Koós A A, Vancsó P, Magda G Z, Osváth Z, Kertész K, Dobrik G, Hwang C, Tapasztó L, Biró L P 2016 Carbon 105 408
Google Scholar
[25] Novoselov K S, Mishchenko A, Carvalho A, Castro N A H 2016 Science 353 aac9439
Google Scholar
[26] Trainer D J, Wang B K, Bobba F, Samuelson N, Xi X X, Zasadzinski J, Nieminen J, Bansil A, Iavarone M 2020 ACS Nano 14 2718
Google Scholar
[27] Mounet N, Gibertini M, Schwaller P, Campi D, Merkys A, Marrazzo A, Sohier T, Castelli I E, Cepellotti A, Pizzi G, Marzari N 2018 Nat. Nanotech. 13 246
Google Scholar
[28] Li Q Z, Chen K Q, Tang L M 2020 Phys. Rev. Appl. 13 014064
Google Scholar
[29] Yekta Y, Hadipour H, Şaşıoğlu E, Friedrich C, Jafari S A, Blügel S, Mertig I 2021 Phys. Rev. Mater. 5 034001
Google Scholar
[30] Amoroso D, Barone P, Picozzi S 2020 Nat. Commun. 11 5784
Google Scholar
[31] Botana A S, Norman M R 2019 Phys. Rev. Mater. 3 044001
Google Scholar
[32] Lu M, Yao Q S, Xiao C Y, Huang C X, Kan E J 2019 ACS Omega 4 5714
Google Scholar
[33] Mushtaq M, Zhou Y G, Xiang X 2017 RSC Adv. 7 22541
Google Scholar
[34] Bikaljevic D, Gonzalez-Orellana C, Pena-Diaz M, Steiner D, Dreiser J, Gargiani P, Foerster M, Nino M A, Aballe L, Ruiz-Gomez S, Friedrich N, Hieulle J, Jingcheng L, Ilyn M, Rogero C, Pascual J I 2021 ACS Nano 15 14985
Google Scholar
[35] Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanpera A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M, Stokbro K 2020 J. Phys. Condens. Matter 32 015901
Google Scholar
[36] Tang H, Shi B W, Pan Y Y, Li J Z, Zhang X Y, Yan J H, Liu S Q, Yang J, Xu L Q, Yang J B, Wu M B, Lu J 2019 Adv. Theor. Simul. 2 1900001
Google Scholar
[37] Brandbyge M, Mozos JL, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
Google Scholar
[38] Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P, Sánchez-Portal D 2002 J. Phys. Condens. Matter 14 2745
Google Scholar
[39] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
Google Scholar
[40] Perdew J P, Burke K E M 1996 Phys. Rev. Lett. 77 3865
Google Scholar
[41] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B. 46 6671
Google Scholar
[42] Zhang Q X, Wei J, Liu J C, Wang Z C, Lei M, Quhe R G 2019 ACS Appl. Nano Mater. 2 2796
Google Scholar
[43] Schlipf M, Gygi F 2015 Comput. Phys. Commun. 196 36
Google Scholar
[44] Friedt J M, Sanchez J P, Shenoy G K 1976 J. Chem. Phys. 65 5093
Google Scholar
[45] Liu H N, Wang X S, Wu J X, Chen Y S, Wan J, Wen R, Yang J B, Liu Y, Song Z G, Xie L M 2020 ACS Nano 14 10544
Google Scholar
[46] Huang L F, Zeng Z 2015 J. Phys. Chem. C 119 18779
Google Scholar
[47] Gong P, Yang Y Y, Ma W D, Fang X Y, Jing X L, Jia Y H, Cao M S 2021 Physica E 128 114578
Google Scholar
[48] Jia Y H, Gong P, Li S L, Ma W D, Fang X Y, Yang Y Y, Cao M S 2020 Phys. Lett. A 384 126106
Google Scholar
[49] Gunst T, Markussen T, Stokbro K, Brandbyge M 2016 Phys. Rev. B 93 035414
Google Scholar
[50] Shukla V, Grigoriev A, Jena N K, Ahuja R 2018 Phys. Chem. Chem. Phys. 20 22952
Google Scholar
[51] Wang H H, Cheng Z H, Shi M Z, Ma D H, Zhuo W Z, Xi C Y, Wu T, Ying J J, Chen X H 2021 Sci. China Phys. Mech. 64 287411
Google Scholar
[52] Stradi D, Martinez U, Blom A, Brandbyge M, Stokbro K 2016 Phys. Rev. B 93 155302
Google Scholar
[53] Das B, Mahapatra S 2020 J. Appl. Phys. 128 234502
Google Scholar
[54] Quhe R G, Li Q H, Zhang Q X, Wang Y Y, Zhang H, Li J Z, Zhang X Y, Chen D X, Liu K H, Ye Y, Dai L, Pan F, Lei M, Lu J 2018 Phys. Rev. Appl. 10 024022
Google Scholar
[55] Yang Y Y, Gong P, Ma W D, Hao R, Fang X Y 2021 Chin. Phys. B 30 067803
Google Scholar
[56] Chen X L, Huang B J, Zhang C W, Li P, Wang P J 2017 J. Nanomater. 2017 4815251
Google Scholar
[57] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
Google Scholar
[58] Gunst T, Markussen T, Palsgaard M L N, Stokbro K, Brandbyge M 2017 Phys. Rev. B 96 161404
Google Scholar
[59] Zhang L, Gong K, Chen J Z, Liu L, Zhu Y, Xiao D, Guo H 2014 Phys. Rev. B 90 195428
Google Scholar
[60] Palsgaard M, Markussen T, Gunst T, Brandbyge M, Stokbro K 2018 Phys. Rev. Appl. 10 014026
Google Scholar
[61] Pan Y, Wang Q Z, Yeats A L, Pillsbury T, Flanagan T C, Richardella A, Zhang H, Awschalom D D, Liu C X, Samarth N 2017 Nat. Commun. 8 1037
Google Scholar
[62] Wang Q, Zhang Q, Zhao X, Zheng Y J, Wang J, Luo X, Dan J, Zhu R, Liang Q, Zhang L, Wong P K J, He X, Huang Y L, Wang X, Pennycook S J, Eda G, Wee A T S 2019 Nano Lett. 19 5595
Google Scholar
-
图 1 NiBr2单层的几何和电子结构 (a) NiBr2单层的顶部和侧面示意图(x轴表示沿锯齿形方向; y轴表示沿扶手椅形方向); (b) 声子能带和声子投影态密度; 自旋(c)向上态和(d)向下态的元素投影电子能带和投影态密度. 费米能级(EF)移到了能量零点位置
Fig. 1. Geometric and electronic structures of NiBr2 monolayer (NiBr2-ML): (a) Schematic diagram of the top and side views of NiBr2-ML (x axis refers to the zigzag direction of NiBr2-ML, and y axis indicates its armchair direction); (b) phonon band and projected phonon density of states (Ph-DOS); element-projected band structures and density of states (DOS) for (c) the spin-up and (d) spin-down states. The Fermi level (EF) is shifted to zero.
图 2 Γ点附近的(a)自旋向上和(b)自旋向下的导带和价带的三维(3D)视图及在(c)—(f)第一布里渊区的二维投影图; 颜色卡显示了导带和价带的能量本征值从低(红色)到高(紫色)
Fig. 2. Three-dimensional (3D) views of the conduction and valence bands for the (a) spin-up and (b) spin-down states around the Γ point, and (c)–(f) their 2D projections in the first Brillouin zone. The colorbar shows the eigenvalues of bands from low (red) to high (purple).
图 3 NiBr2单层PN结二极管的自旋输运性质 (a) NiBr2单层PN结二极管示意图; (b) Z型NiBr2单层PN结二极管的偏置电压-电流和极化率曲线; (c) Z型NiBr2单层PN结二极管的整流比曲线; (d)—(f) 在0, –0.8和0.8 V偏置电压下的自旋极化透射谱(左侧)和投影局域态密度图(右侧), 其中上图对应自旋向上态, 下图对应自旋向下态. 图(d)中的颜色卡显示了(d)—(f)中的数据从0 (白色)到高(蓝色)
Fig. 3. Spin-resolved transport properties of PN-junction diodes of NiBr2-ML: (a) Schematic of the PN-junction diodes of NiBr2-ML. (b) I-V and polarization ratio (PR) curves of Z-type PN-junction diode of NiBr2-ML; (c) rectifying ratio curve of Z-type PN-junction diode of NiBr2-ML; (d)–(f) spin-resolved transmission spectra T(E) and projected local density of states under the biases of 0, –0.8, and 0.8 V, where the top panel and bottom panel correspond to spin-up and spin-down state, respectively. The colorbar shows the data from 0 (white) to high (blue).
图 4 NiBr2单层PN结二极管的器件特性 (a) Z型NiBr2单层PN结二极管的微分电导曲线; (b) 偏压相关的自旋向上和自旋向下态的电子透射谱; (c) –0.8 V偏压时k空间相关的自旋电子透射系数T(E, k). 颜色图显示了从0 (白色)到高(蓝色)的图(b)和(c)数据, 其中上图对应自旋向上态, 下图对应自旋向下态
Fig. 4. Device properties of the PN-junction diodes of NiBr2-ML: (a) Difference conductance curves of Z-type PN-junction diodes of NiBr2-ML; (b) bias-dependent transmission spectra for the spin-up and spin-down states; (c) k-dependent transmission coefficients T(E, k) at –0.8 V. The colormap shows the T(E, k) from 0 (white) to high (blue). Top and bottom panel in (b) and (c) correspond to spin-up and spin-down state, respectively.
图 5 Z型NiBr2单层PIN结场效应晶体管在不同栅压下的输运特性 (a)—(c) 0, 1和2 V栅极电压下自旋向上和自旋向下的偏置电流和自旋极化率曲线; (d)—(f) 在0, 1和2 V栅极电压下的自旋极化透射谱和投影局域态密度图, 其中上图对应自旋向上态, 下图对应自旋向下态; (g) NiBr2单层PIN结场效应晶体管示意图
Fig. 5. Transport properties of Z-type NiBr2-ML PIN-junction field-effect transistors (FET) under different gate voltages: (a)–(c) I-V and polarization ratio curves under the gate voltages of 0, 1, and 2 V, respectively; (d)–(f) spin-resolved transmission spectra T(E) and projected local density of states under the biases of 0, 1, and 2 V, where top and bottom panel correspond to spin-up and spin-down state, respectively; (g) schematic of the NiBr2-ML FET.
图 6 在不同栅极电压下, Z型NiBr2单层PIN结场效应晶体管的自旋向上(up)、自旋向下(dn)及总的(Total)整流比曲线 (a) Vg = 0 V; (b) Vg = 1 V; (c) Vg = 2 V
Fig. 6. Spin-up, spin-down, total rectifying ratio curves of Z-type NiBr2-ML PIN-junction FET under different gate voltages: (a) Vg = 0 V; (b) Vg = 1 V; (c) Vg = 2 V.
图 7 NiBr2单层的光电特性 (a) NiBr2单层的光电导率, 七彩光谱背景色为可见光区; (b) NiBr2单层的PIN结光电晶体管示意图; (c) Z型NiBr2单层的PIN结光电晶体管在0 V偏压(无电源)下的自旋光电流密度; (d) 0 V偏压时不同栅极电压下的Z型NiBr2单层的PIN结光电晶体管光电流谱. IR, VR, UR分别指红外区、可见光区、紫外区
Fig. 7. Photoelectric properties of the NiBr2-ML: (a) Optical-conductivity of NiBr2-ML, where the embedded spectrum pattern displays the visible region; (b) schematic of the PIN-junction phototransistor of NiBr2-ML; (c) spin-resolved photocurrent density of the Z-type PIN-junction phototransistor of NiBr2-ML under zero bias (without power); (d) gate-dependent photocurrent spectra of the Z-type phototransistor of NiBr2-ML under zero bias. IR, VR, and UR refer to the infrared, visible, and ultraviolet region, respectively.
-
[1] Gong C, Li L, Li Z, Ji H, Stern A, Xia Y, Cao T, Bao W, Wang C, Wang Y, Qiu Z Q, Cava R J, Louie S G, Xia J, Zhang X 2017 Nature 546 265
Google Scholar
[2] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
Google Scholar
[3] Ataca C, Şahin H, Ciraci S 2012 J. Phys. Chem. C 116 8983
Google Scholar
[4] An Y P, Gong S J, Hou Y S, Li J, Wu R Q, Jiao Z Y, Wang T X, Jiao J T 2020 J. Phys. Condens. Matter 32 055503
Google Scholar
[5] An Y P, Hou Y S, Wang H, Li J, Wu R Q, Wang T X, Da H X, Jiao J T 2019 Phys. Rev. Appl. 11 064031
Google Scholar
[6] An Y P, Jiao J T, Hou Y S, Wang H, Wu D P, Wang T X, Fu Z M, Xu G L, Wu R Q 2018 Phys. Chem. Chem. Phys. 20 21552
Google Scholar
[7] An Y P, Jiao J T, Hou Y S, Wang H, Wu R Q, Liu C Y, Chen X N, Wang T X, Wang K 2019 J. Phys. Condens. Matter 31 065301
Google Scholar
[8] Feng B J, Zhang J, Zhong Q, Li W B, Li S, Li H, Cheng P, Sheng M, Chen L, Wu K H 2016 Nat. Chem. 8 563
Google Scholar
[9] Mannix A J, Zhou X F, Kiraly B, Wood J D, Alducin D, Myers B D, Liu X L, Fisher B L, Santiago U, Guest J R, Yacaman M J, Ponce A, Oganov A R, Hersam M C, Guisinger N P 2015 Science 350 1513
Google Scholar
[10] Arcudia J, Kempt R, Cifuentes-Quintal M E, Heine T, Merino G 2020 Phys. Rev. Lett. 125 196401
Google Scholar
[11] Huang B V, Clark G, Navarro-Moratalla E, Klein D R, Cheng R, Seyler K L, Zhong D, Schmidgall E, McGuire M A, Cobden D H, Yao W, Xiao D, Jarillo-Herrero P, Xu X D 2017 Nature 546 270
Google Scholar
[12] Deng Y J, Yu Y J, Song Y C, Zhang J Z, Wang N Z, Sun Z Y, Yi Y F, Wu Y Z, Wu S W, Zhu J Y, Wang J, Chen X H, Zhang Y B 2018 Nature 563 94
Google Scholar
[13] Fei Z Y, Huang B V, Malinowski P, Wang W B, Song T C, Sanchez J, Yao W, Xiao D, Zhu X Y, May A, Wu W D, Cobden D, Chu J H, Xu X D 2018 Nat. Mater. 17 778
Google Scholar
[14] Gong C, Zhang X 2019 Science 363 706
Google Scholar
[15] Zou J Y, He Z R, Xu G 2019 npj Comput. Mater. 5 96
Google Scholar
[16] An Y P, Wang K, Gong S J, Hou Y S, Ma C L, Zhu M F, Zhao C X, Wang T X, Ma S H, Wang H Y, Wu R Q, Liu W M 2021 npj Comput. Mater. 7 45
Google Scholar
[17] Chen J, Tang Q 2021 Chem. 27 9925
Google Scholar
[18] Mortazavi B, Javvaji B, Shojaei F, Rabczuk T, Shapeev A V, Zhuang X Y 2021 Nano Energy 82 105716
Google Scholar
[19] Wang L, Shi Y P, Liu M F, Zhang A, Hong Y L, Li R H, Gao Q, Chen M X, Ren W C, Cheng H M, Li Y Y, Chen X Q 2021 Nat. Commun. 12 2361
Google Scholar
[20] Yang J S, Zhao L N, Li S Q, Liu H S, Wang L, Chen M D, Gao J F, Zhao J J 2021 Nanoscale 13 5479
Google Scholar
[21] An Y P, Hou Y S, Wang K, Gong S J, Ma C L, Zhao C X, Wang T X, Jiao Z Y, Wang H Y, Wu R Q 2020 Adv. Funct. Mater. 30 2002939
Google Scholar
[22] An Y P, Hou Y S, Gong S J, Wu R Q, Zhao C X, Wang T X, Jiao Z Y, Wang H Y, Liu W M 2020 Phys. Rev. B 101 075416
Google Scholar
[23] Kezilebieke S, Huda M N, Vano V, Aapro M, Ganguli S C, Silveira O J, Glodzik S, Foster A S, Ojanen T, Liljeroth P 2020 Nature 588 424
Google Scholar
[24] Koós A A, Vancsó P, Magda G Z, Osváth Z, Kertész K, Dobrik G, Hwang C, Tapasztó L, Biró L P 2016 Carbon 105 408
Google Scholar
[25] Novoselov K S, Mishchenko A, Carvalho A, Castro N A H 2016 Science 353 aac9439
Google Scholar
[26] Trainer D J, Wang B K, Bobba F, Samuelson N, Xi X X, Zasadzinski J, Nieminen J, Bansil A, Iavarone M 2020 ACS Nano 14 2718
Google Scholar
[27] Mounet N, Gibertini M, Schwaller P, Campi D, Merkys A, Marrazzo A, Sohier T, Castelli I E, Cepellotti A, Pizzi G, Marzari N 2018 Nat. Nanotech. 13 246
Google Scholar
[28] Li Q Z, Chen K Q, Tang L M 2020 Phys. Rev. Appl. 13 014064
Google Scholar
[29] Yekta Y, Hadipour H, Şaşıoğlu E, Friedrich C, Jafari S A, Blügel S, Mertig I 2021 Phys. Rev. Mater. 5 034001
Google Scholar
[30] Amoroso D, Barone P, Picozzi S 2020 Nat. Commun. 11 5784
Google Scholar
[31] Botana A S, Norman M R 2019 Phys. Rev. Mater. 3 044001
Google Scholar
[32] Lu M, Yao Q S, Xiao C Y, Huang C X, Kan E J 2019 ACS Omega 4 5714
Google Scholar
[33] Mushtaq M, Zhou Y G, Xiang X 2017 RSC Adv. 7 22541
Google Scholar
[34] Bikaljevic D, Gonzalez-Orellana C, Pena-Diaz M, Steiner D, Dreiser J, Gargiani P, Foerster M, Nino M A, Aballe L, Ruiz-Gomez S, Friedrich N, Hieulle J, Jingcheng L, Ilyn M, Rogero C, Pascual J I 2021 ACS Nano 15 14985
Google Scholar
[35] Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A, Vej-Hansen U G, Lee M E, Chill S T, Rasmussen F, Penazzi G, Corsetti F, Ojanpera A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M, Stokbro K 2020 J. Phys. Condens. Matter 32 015901
Google Scholar
[36] Tang H, Shi B W, Pan Y Y, Li J Z, Zhang X Y, Yan J H, Liu S Q, Yang J, Xu L Q, Yang J B, Wu M B, Lu J 2019 Adv. Theor. Simul. 2 1900001
Google Scholar
[37] Brandbyge M, Mozos JL, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
Google Scholar
[38] Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P, Sánchez-Portal D 2002 J. Phys. Condens. Matter 14 2745
Google Scholar
[39] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
Google Scholar
[40] Perdew J P, Burke K E M 1996 Phys. Rev. Lett. 77 3865
Google Scholar
[41] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B. 46 6671
Google Scholar
[42] Zhang Q X, Wei J, Liu J C, Wang Z C, Lei M, Quhe R G 2019 ACS Appl. Nano Mater. 2 2796
Google Scholar
[43] Schlipf M, Gygi F 2015 Comput. Phys. Commun. 196 36
Google Scholar
[44] Friedt J M, Sanchez J P, Shenoy G K 1976 J. Chem. Phys. 65 5093
Google Scholar
[45] Liu H N, Wang X S, Wu J X, Chen Y S, Wan J, Wen R, Yang J B, Liu Y, Song Z G, Xie L M 2020 ACS Nano 14 10544
Google Scholar
[46] Huang L F, Zeng Z 2015 J. Phys. Chem. C 119 18779
Google Scholar
[47] Gong P, Yang Y Y, Ma W D, Fang X Y, Jing X L, Jia Y H, Cao M S 2021 Physica E 128 114578
Google Scholar
[48] Jia Y H, Gong P, Li S L, Ma W D, Fang X Y, Yang Y Y, Cao M S 2020 Phys. Lett. A 384 126106
Google Scholar
[49] Gunst T, Markussen T, Stokbro K, Brandbyge M 2016 Phys. Rev. B 93 035414
Google Scholar
[50] Shukla V, Grigoriev A, Jena N K, Ahuja R 2018 Phys. Chem. Chem. Phys. 20 22952
Google Scholar
[51] Wang H H, Cheng Z H, Shi M Z, Ma D H, Zhuo W Z, Xi C Y, Wu T, Ying J J, Chen X H 2021 Sci. China Phys. Mech. 64 287411
Google Scholar
[52] Stradi D, Martinez U, Blom A, Brandbyge M, Stokbro K 2016 Phys. Rev. B 93 155302
Google Scholar
[53] Das B, Mahapatra S 2020 J. Appl. Phys. 128 234502
Google Scholar
[54] Quhe R G, Li Q H, Zhang Q X, Wang Y Y, Zhang H, Li J Z, Zhang X Y, Chen D X, Liu K H, Ye Y, Dai L, Pan F, Lei M, Lu J 2018 Phys. Rev. Appl. 10 024022
Google Scholar
[55] Yang Y Y, Gong P, Ma W D, Hao R, Fang X Y 2021 Chin. Phys. B 30 067803
Google Scholar
[56] Chen X L, Huang B J, Zhang C W, Li P, Wang P J 2017 J. Nanomater. 2017 4815251
Google Scholar
[57] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
Google Scholar
[58] Gunst T, Markussen T, Palsgaard M L N, Stokbro K, Brandbyge M 2017 Phys. Rev. B 96 161404
Google Scholar
[59] Zhang L, Gong K, Chen J Z, Liu L, Zhu Y, Xiao D, Guo H 2014 Phys. Rev. B 90 195428
Google Scholar
[60] Palsgaard M, Markussen T, Gunst T, Brandbyge M, Stokbro K 2018 Phys. Rev. Appl. 10 014026
Google Scholar
[61] Pan Y, Wang Q Z, Yeats A L, Pillsbury T, Flanagan T C, Richardella A, Zhang H, Awschalom D D, Liu C X, Samarth N 2017 Nat. Commun. 8 1037
Google Scholar
[62] Wang Q, Zhang Q, Zhao X, Zheng Y J, Wang J, Luo X, Dan J, Zhu R, Liang Q, Zhang L, Wong P K J, He X, Huang Y L, Wang X, Pennycook S J, Eda G, Wee A T S 2019 Nano Lett. 19 5595
Google Scholar
下载:
计量
- 文章访问数: 5216
- PDF下载量: 244
- 被引次数: 0
