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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.
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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 265Google 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 666Google Scholar
[3] Ataca C, Şahin H, Ciraci S 2012 J. Phys. Chem. C 116 8983Google 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 055503Google 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 064031Google 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 21552Google 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 065301Google 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 563Google 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 1513Google Scholar
[10] Arcudia J, Kempt R, Cifuentes-Quintal M E, Heine T, Merino G 2020 Phys. Rev. Lett. 125 196401Google 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 270Google 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 94Google 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 778Google Scholar
[14] Gong C, Zhang X 2019 Science 363 706Google Scholar
[15] Zou J Y, He Z R, Xu G 2019 npj Comput. Mater. 5 96Google 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 45Google Scholar
[17] Chen J, Tang Q 2021 Chem. 27 9925Google Scholar
[18] Mortazavi B, Javvaji B, Shojaei F, Rabczuk T, Shapeev A V, Zhuang X Y 2021 Nano Energy 82 105716Google 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 2361Google 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 5479Google 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 2002939Google 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 075416Google 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 424Google 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 408Google Scholar
[25] Novoselov K S, Mishchenko A, Carvalho A, Castro N A H 2016 Science 353 aac9439Google 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 2718Google 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 246Google Scholar
[28] Li Q Z, Chen K Q, Tang L M 2020 Phys. Rev. Appl. 13 014064Google Scholar
[29] Yekta Y, Hadipour H, Şaşıoğlu E, Friedrich C, Jafari S A, Blügel S, Mertig I 2021 Phys. Rev. Mater. 5 034001Google Scholar
[30] Amoroso D, Barone P, Picozzi S 2020 Nat. Commun. 11 5784Google Scholar
[31] Botana A S, Norman M R 2019 Phys. Rev. Mater. 3 044001Google Scholar
[32] Lu M, Yao Q S, Xiao C Y, Huang C X, Kan E J 2019 ACS Omega 4 5714Google Scholar
[33] Mushtaq M, Zhou Y G, Xiang X 2017 RSC Adv. 7 22541Google 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 14985Google 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 015901Google 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 1900001Google Scholar
[37] Brandbyge M, Mozos JL, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401Google 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 2745Google Scholar
[39] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104Google Scholar
[40] Perdew J P, Burke K E M 1996 Phys. Rev. Lett. 77 3865Google 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 6671Google Scholar
[42] Zhang Q X, Wei J, Liu J C, Wang Z C, Lei M, Quhe R G 2019 ACS Appl. Nano Mater. 2 2796Google Scholar
[43] Schlipf M, Gygi F 2015 Comput. Phys. Commun. 196 36Google Scholar
[44] Friedt J M, Sanchez J P, Shenoy G K 1976 J. Chem. Phys. 65 5093Google 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 10544Google Scholar
[46] Huang L F, Zeng Z 2015 J. Phys. Chem. C 119 18779Google 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 114578Google 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 126106Google Scholar
[49] Gunst T, Markussen T, Stokbro K, Brandbyge M 2016 Phys. Rev. B 93 035414Google Scholar
[50] Shukla V, Grigoriev A, Jena N K, Ahuja R 2018 Phys. Chem. Chem. Phys. 20 22952Google 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 287411Google Scholar
[52] Stradi D, Martinez U, Blom A, Brandbyge M, Stokbro K 2016 Phys. Rev. B 93 155302Google Scholar
[53] Das B, Mahapatra S 2020 J. Appl. Phys. 128 234502Google 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 024022Google Scholar
[55] Yang Y Y, Gong P, Ma W D, Hao R, Fang X Y 2021 Chin. Phys. B 30 067803Google Scholar
[56] Chen X L, Huang B J, Zhang C W, Li P, Wang P J 2017 J. Nanomater. 2017 4815251Google Scholar
[57] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048Google Scholar
[58] Gunst T, Markussen T, Palsgaard M L N, Stokbro K, Brandbyge M 2017 Phys. Rev. B 96 161404Google Scholar
[59] Zhang L, Gong K, Chen J Z, Liu L, Zhu Y, Xiao D, Guo H 2014 Phys. Rev. B 90 195428Google Scholar
[60] Palsgaard M, Markussen T, Gunst T, Brandbyge M, Stokbro K 2018 Phys. Rev. Appl. 10 014026Google 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 1037Google 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 5595Google Scholar
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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
Figure 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)
Figure 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)
Figure 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
Figure 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
Figure 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 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
Figure 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.
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[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 265Google 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 666Google Scholar
[3] Ataca C, Şahin H, Ciraci S 2012 J. Phys. Chem. C 116 8983Google 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 055503Google 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 064031Google 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 21552Google 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 065301Google 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 563Google 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 1513Google Scholar
[10] Arcudia J, Kempt R, Cifuentes-Quintal M E, Heine T, Merino G 2020 Phys. Rev. Lett. 125 196401Google 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 270Google 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 94Google 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 778Google Scholar
[14] Gong C, Zhang X 2019 Science 363 706Google Scholar
[15] Zou J Y, He Z R, Xu G 2019 npj Comput. Mater. 5 96Google 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 45Google Scholar
[17] Chen J, Tang Q 2021 Chem. 27 9925Google Scholar
[18] Mortazavi B, Javvaji B, Shojaei F, Rabczuk T, Shapeev A V, Zhuang X Y 2021 Nano Energy 82 105716Google 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 2361Google 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 5479Google 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 2002939Google 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 075416Google 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 424Google 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 408Google Scholar
[25] Novoselov K S, Mishchenko A, Carvalho A, Castro N A H 2016 Science 353 aac9439Google 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 2718Google 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 246Google Scholar
[28] Li Q Z, Chen K Q, Tang L M 2020 Phys. Rev. Appl. 13 014064Google Scholar
[29] Yekta Y, Hadipour H, Şaşıoğlu E, Friedrich C, Jafari S A, Blügel S, Mertig I 2021 Phys. Rev. Mater. 5 034001Google Scholar
[30] Amoroso D, Barone P, Picozzi S 2020 Nat. Commun. 11 5784Google Scholar
[31] Botana A S, Norman M R 2019 Phys. Rev. Mater. 3 044001Google Scholar
[32] Lu M, Yao Q S, Xiao C Y, Huang C X, Kan E J 2019 ACS Omega 4 5714Google Scholar
[33] Mushtaq M, Zhou Y G, Xiang X 2017 RSC Adv. 7 22541Google 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 14985Google 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 015901Google 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 1900001Google Scholar
[37] Brandbyge M, Mozos JL, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401Google 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 2745Google Scholar
[39] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104Google Scholar
[40] Perdew J P, Burke K E M 1996 Phys. Rev. Lett. 77 3865Google 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 6671Google Scholar
[42] Zhang Q X, Wei J, Liu J C, Wang Z C, Lei M, Quhe R G 2019 ACS Appl. Nano Mater. 2 2796Google Scholar
[43] Schlipf M, Gygi F 2015 Comput. Phys. Commun. 196 36Google Scholar
[44] Friedt J M, Sanchez J P, Shenoy G K 1976 J. Chem. Phys. 65 5093Google 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 10544Google Scholar
[46] Huang L F, Zeng Z 2015 J. Phys. Chem. C 119 18779Google 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 114578Google 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 126106Google Scholar
[49] Gunst T, Markussen T, Stokbro K, Brandbyge M 2016 Phys. Rev. B 93 035414Google Scholar
[50] Shukla V, Grigoriev A, Jena N K, Ahuja R 2018 Phys. Chem. Chem. Phys. 20 22952Google 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 287411Google Scholar
[52] Stradi D, Martinez U, Blom A, Brandbyge M, Stokbro K 2016 Phys. Rev. B 93 155302Google Scholar
[53] Das B, Mahapatra S 2020 J. Appl. Phys. 128 234502Google 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 024022Google Scholar
[55] Yang Y Y, Gong P, Ma W D, Hao R, Fang X Y 2021 Chin. Phys. B 30 067803Google Scholar
[56] Chen X L, Huang B J, Zhang C W, Li P, Wang P J 2017 J. Nanomater. 2017 4815251Google Scholar
[57] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048Google Scholar
[58] Gunst T, Markussen T, Palsgaard M L N, Stokbro K, Brandbyge M 2017 Phys. Rev. B 96 161404Google Scholar
[59] Zhang L, Gong K, Chen J Z, Liu L, Zhu Y, Xiao D, Guo H 2014 Phys. Rev. B 90 195428Google Scholar
[60] Palsgaard M, Markussen T, Gunst T, Brandbyge M, Stokbro K 2018 Phys. Rev. Appl. 10 014026Google 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 1037Google 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 5595Google Scholar
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