Band gap anomaly in single-layer Nb<sub>2</sub>SiTe<sub>4</sub>-based compounds

Wang Xiao-Fei; Meng Wei-Wei; Zhao Pei-Li; Jia Shuang-Feng; Zheng He; Wang Jian-Bo

doi:10.7498/aps.72.20222058

Abstract

Two-dimensional (2D) niobium silicon telluride (Nb₂SiTe₄) with good stability, a narrow band gap of 0.39 eV, high carrier mobility and superior photoresponsivity, is highly desired for applications in mid-infrared (MIR) detections, ambipolar transistors. Intensive investigations on its ferroelasticity, anisotropic carrier transport, anisotropic thermoelectric property, etc., have been reported recently. Motivated by the above prominent properties and promising applications, we systematically study the electronic properties of single-layer (SL) A₂BX₄ analogues (A = V, Nb, Ta; B = Si, Ge, Sn; X = S, Se, Te) and find a band-gap anomaly with respect to anion change, which differs from conventional 2D metal chalcogenide. In conventional binary chalcogenide, when cations are kept fixed, the bandgap tends to decrease as the atomic number of anions in the same group increases. However, in SL A₂BX₄, as atomic number of anions increases, its bandgaps tend to increase, with cations kept fixed. In order to find the underlying mechanism of such an abnormal bandgap, using first-principles calculations, we thoroughly investigate the electronic structures of Nb₂SiX₄ (X = S, Se, Te) surving as an example. It is found that the valance band maximum (VBM) and conduction band minimum (CBM) are mainly derived from the bonding and antibonding coupling between Nb 4d states. The bandwidth of Nb 4d states determines the relative value of the band gap in Nb₂SiX₄. We demonstrate that the band gap is largely influenced by the competition effect between Nb—Nb and Nb—X interactions in Nb₂SiX₄. As the anion atomic number increases, the Nb—Nb bond length increases, yielding an increased bandwidth of Nb 4d state and a smaller bandgap of Nb₂SiX₄. Meanwhile, as Nb—X bond length increases, the bandwidth of Nb 4d however decreases, yielding a larger bandgap. The interaction between Nb and X should be dominant and responsible for the overall bandgap increase of Nb₂SiX₄ compared with the Nb—Nb interaction.

Keywords:

Authors and contacts

1.
Institute for Advanced Studies, MOE Key Laboratory of Artificial Micro- and Nano-structures, Center for Electron Microscopy, School of Physics and Technology, Wuhan University, Wuhan 430072, China
2.
Suzhou Institute of Wuhan University, Suzhou 215123, China
3.
Wuhan University Shenzhen Research Institute, Shenzhen 518057, China
4.
Core Facility of Wuhan University, Wuhan 430072, China

Corresponding author: Meng Wei-Wei, meng@whu.edu.cn ; Zheng He, zhenghe@whu.edu.cn ; Wang Jian-Bo, wang@whu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 52071237, 12074290, 51871169, 52101021, 12104345), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20191187), the Young Top-notch Talent Cultivation Program of Hubei Province, China, the Science and Technology Program of Shenzhen, China (Grant No. JCYJ20190808150407522), and the China Postdoctoral Science Foundation (Grant No. 2019M652685).

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References

[1]	Guo Q, Pospischil A, Bhuiyan M, Jiang H, Tian H, Farmer D, Deng B, Li C, Han S J, Wang H, Xia Q, Ma T P, Mueller T, Xia F 2016 Nano. Lett. 16 4648 Google Scholar
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[7]	Castellanos-Gomez A, Vicarelli L, Prada E, Island J O, Narasimha-Acharya K L, Blanter S I, Groenendijk D J, Buscema M, Steele G A, Alvarez J V, Zandbergen H W, Palacios J J, vander Zant H S J 2014 2D Mater. 1 025001 Google Scholar
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[10]	Zhang T, Ma Y, Xu X, Lei C, Huang B, Dai Y 2020 J. Phys. Chem. Lett. 11 497 Google Scholar
[11]	Wang W, Dai S, Li X, Yang J, Srolovitz D J, Zheng Q 2015 Nat. Commun. 6 7853 Google Scholar
[12]	Zhao M, Xia W, Wang Y, Luo M, Tian Z, Guo Y, Hu W, Xue J 2019 ACS Nano 13 10705 Google Scholar
[13]	Fang W Y, Li P A, Yuan J H, Xue K H, Wang J F 2020 J. Electron. Mater. 49 959 Google Scholar
[14]	Ponce’S, Margine E R, Giustino F 2018 Phys. Rev. B 97 121201 Google Scholar
[15]	Xu B, Xiang H, Yin J, Xia Y, Liu Z 2018 Nanoscale 10 215 Google Scholar
[16]	Wu M, Zeng X 2016 Nano. Lett. 16 3236 Google Scholar
[17]	Wang H, Li X, Sun J, Liu Z, Yang J 2017 2D Mater. 4 045020 Google Scholar
[18]	罗雄, 孟威威, 陈国旭佳, 管晓溪, 贾双凤, 郑赫, 王建波 2020 物理学报 69 197102 Google Scholar Luo X, Meng W W, Chen G X J, Guan X X, Jia S F, Zheng H, Wang J B 2020 Acta Phys. Sin. 69 197102 Google Scholar
[19]	Carrier P, Wei S H 2005 J. Appl. Phys. 97 033707 Google Scholar
[20]	Wei S H, Zunger A 1997 Phys. Rev. B 55 13605 Google Scholar
[21]	Ye Z Y, Deng H X, Wu H Z, Li S S, Wei S H, Luo J W 2015 Npj Comput. Mater. 1 15001 Google Scholar
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[28]	Wang V, Xu N, Liu J C, Tang G, Geng W T 2021 Comput. Phys. Commun. 267 108033 Google Scholar
[29]	Wang F, Xu Y, Mu L, Zhang J, Xia W, Xue J, Guo Y, Yang J, Yan H 2022 ACS Nano 16 8107 Google Scholar
[30]	Boucher F, Zhukov V, Evain M 1996 Inorg. Chem. 35 7649 Google Scholar
[31]	Hu J, Liu X, Yue C L, Liu J Y, Zhu H W, He J B, Wei J, Mao Z Q, Antipina L Y, Popov Z I, Sorokin P B, Liu T J, Adams P W, Radmanesh S M A, Spinu L, Ji H, Natelson D 2015 Nat. Phys. 11 471 Google Scholar
[32]	An L, Zhang H, Hu J, Zhu X, Gao W, Zhang J, Xi C, Ning W, Mao Z, Tian M 2018 Phys. Rev. B 97 235133 Google Scholar

Cited By

图 1 A₂BX₄基(A = V, Nb, Ta; B = Si, Ge, Sn; X = S, Se, Te)化合物带隙异常变化, 阴离子从上往下对应带隙从大到小

Figure 1. Band gap anomaly in A₂BX₄ (A = V, Nb, Ta; B = Si, Ge, Sn; X = S, Se, Te) analogues, with anions from the top down corresponds to the band gap from large to small.

DownLoad: Full-Size Img PowerPoint

图 2 晶体结构及其单层晶体结构俯视图　(a), (d) Nb₂SiTe₄; (b), (e) Nb₃SiTe₆; (c), (f) Nb₂CaO₄

Figure 2. Crystal structures and top view of single-layer: (a), (d) Nb₂SiTe₄; (b), (e) Nb₃SiTe₆; (c), (f) Nb₂CaO₄.

DownLoad: Full-Size Img PowerPoint

图 3 (a) Nb₂SiTe₄的轨道投影能带图; (b) Nb₂SiTe₄ VBM处的电荷密度图; (c) Nb₂SiTe₄ CBM处的电荷密度图

Figure 3. (a) Orbit-resolved band structures of Nb₂SiTe₄; (b) partial charge density at VBM of Nb₂SiTe₄; (c) partial charge density at CBM of Nb₂SiTe₄.

DownLoad: Full-Size Img PowerPoint

图 4 Nb₂SiTe₄中不同原子间哈密顿轨道布局　(a) Nb-Nb; (b) Nb-Si; (c) Nb-Te; (d) Si-Te; (e)图(b)中红色圆圈的放大部分(横坐标的正(负)表示原子轨道间为成(反)键态, 用图中红(绿)色区域表示)

Figure 4. Crystal orbital Hamilton populations for different interatomic in Nb₂SiTe₄: (a) Nb-Nb; (b) Nb-Si; (c) Nb-Te; (d) Si-Te; (e) enlarged portion of the red circle in Fig. (b) (The positive (negative) of COHP represents bonding (antibonding) interaction between ions, as colored in red (green)).

DownLoad: Full-Size Img PowerPoint

图 5 Nb₂SiX₄(X = S, Se, Te) 化合物的能带排列图

Figure 5. Band alignment of Nb₂SiX₄ (X = S, Se, Te) compounds.

DownLoad: Full-Size Img PowerPoint

图 6 HSE06计算的轨道投影能带结构　(a) Nb₂SiS₄; (b) Nb₂SiSe₄; (c) Nb₂SiTe₄(蓝色箭头表示占据态中最靠近VBM的两条Nb原子4d能带的近似带宽)

Figure 6. Orbit resolved band structures calculated by HSE06: (a) Nb₂SiS₄; (b) Nb₂SiSe₄; (c) Nb₂SiTe₄ (Bandwidths of the two Nb 4d bands below the VBM are represented by blue arrows).

DownLoad: Full-Size Img PowerPoint

图 7 PBE计算的轨道投影能带结构　(a) Nb₂SiTe₄-1; (b) Nb₂SiTe₄-2; (c) Nb₂SiTe₄; (d) Nb₂SiTe₄-3; (e) Nb₂SiTe₄-4

Figure 7. PBE calculated orbit resolved band structures: (a) Nb₂SiTe₄-1; (b) Nb₂SiTe₄-2; (c) Nb₂SiTe₄; (d) Nb₂SiTe₄-3; (e) Nb₂SiTe₄-4.

DownLoad: Full-Size Img PowerPoint

表 1 系列Nb₂SiTe₄构型的参数对比

Table 1. Comparisons of representative Nb₂SiTe₄-based compounds.

Nb—Nb键长/Å Nb—Te键长/Å Nb 4d带宽/Å 带隙E_g /eV

Nb₂SiTe₄-1 2.91 2.72 1.23 –0.01
Nb₂SiTe₄-2 2.91 2.76 1.14 0.21
Nb₂SiTe₄ 2.91 2.88 0.69 0.52
Nb₂SiTe₄-3 2.81 2.71 1.03 0.53
Nb₂SiTe₄-4 2.75 2.59 1.23 0.25

DownLoad: CSV

[1]	Guo Q, Pospischil A, Bhuiyan M, Jiang H, Tian H, Farmer D, Deng B, Li C, Han S J, Wang H, Xia Q, Ma T P, Mueller T, Xia F 2016 Nano. Lett. 16 4648 Google Scholar
[2]	Youngblood N, Chen C, Koester S J, Li M 2015 Nat. Photonics 9 247 Google Scholar
[3]	Yuan H, Liu X, Afshinmanesh F, Li W, Xu G, Sun J, Lian B, Curto A G, Ye G, Hikita Y, Shen Z, Zhang S, Chen X, Brongersma M, Hwang H Y, Cui Y 2015 Nat. Nanotechnol. 10 707 Google Scholar
[4]	Li L, Yu Y, Ye G J, Ge Q, Ou X, Wu H, Feng D, Chen X H, Zhang Y 2014 Nat. Nanotechnol. 9 372 Google Scholar
[5]	Han C, Hu Z, Gomes L C, Bao Y, Carvalho A, Tan S J R, Lei B, Xiang D, Wu J, Qi D, Wang L, Huo F, Huang W, Loh K P, Chen W 2017 Nano. Lett. 17 4122 Google Scholar
[6]	Tian H, Deng B, Chin M L, Yan X, Jiang H, Han S J, Sun V, Xia Q, Dubey M, Xia F, Wang H 2016 ACS Nano 10 10428 Google Scholar
[7]	Castellanos-Gomez A, Vicarelli L, Prada E, Island J O, Narasimha-Acharya K L, Blanter S I, Groenendijk D J, Buscema M, Steele G A, Alvarez J V, Zandbergen H W, Palacios J J, vander Zant H S J 2014 2D Mater. 1 025001 Google Scholar
[8]	Long M, Gao A, Wang P, Xia H, Ott C, Pan C, Fu Y, Liu E, Chen X, Lu W, Nilges T, Xu J, Wang X, Hu W, Miao F 2017 Sci. Adv. 3 e1700589 Google Scholar
[9]	Wood J D, Wells S A, Jariwala D, Chen K S, Cho E, Sangwan V K, Liu X, Lauhon L J, Marks T J, Hersam M C 2014 Nano. Lett. 14 6964 Google Scholar
[10]	Zhang T, Ma Y, Xu X, Lei C, Huang B, Dai Y 2020 J. Phys. Chem. Lett. 11 497 Google Scholar
[11]	Wang W, Dai S, Li X, Yang J, Srolovitz D J, Zheng Q 2015 Nat. Commun. 6 7853 Google Scholar
[12]	Zhao M, Xia W, Wang Y, Luo M, Tian Z, Guo Y, Hu W, Xue J 2019 ACS Nano 13 10705 Google Scholar
[13]	Fang W Y, Li P A, Yuan J H, Xue K H, Wang J F 2020 J. Electron. Mater. 49 959 Google Scholar
[14]	Ponce’S, Margine E R, Giustino F 2018 Phys. Rev. B 97 121201 Google Scholar
[15]	Xu B, Xiang H, Yin J, Xia Y, Liu Z 2018 Nanoscale 10 215 Google Scholar
[16]	Wu M, Zeng X 2016 Nano. Lett. 16 3236 Google Scholar
[17]	Wang H, Li X, Sun J, Liu Z, Yang J 2017 2D Mater. 4 045020 Google Scholar
[18]	罗雄, 孟威威, 陈国旭佳, 管晓溪, 贾双凤, 郑赫, 王建波 2020 物理学报 69 197102 Google Scholar Luo X, Meng W W, Chen G X J, Guan X X, Jia S F, Zheng H, Wang J B 2020 Acta Phys. Sin. 69 197102 Google Scholar
[19]	Carrier P, Wei S H 2005 J. Appl. Phys. 97 033707 Google Scholar
[20]	Wei S H, Zunger A 1997 Phys. Rev. B 55 13605 Google Scholar
[21]	Ye Z Y, Deng H X, Wu H Z, Li S S, Wei S H, Luo J W 2015 Npj Comput. Mater. 1 15001 Google Scholar
[22]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[23]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[24]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[25]	Heyd J, Scuseria G E, Ernzerhof M 2003 J. Chem. Phys. 118 8207 Google Scholar
[26]	Deringer V L, Tchougréeff A L, Dronskowski R 2011 J. Phys. Chem. A 115 5461 Google Scholar
[27]	Maintz S, Deringer V L, Tchougréeff A L, Dronskowski R 2016 J. Comput. Chem. 37 1030 Google Scholar
[28]	Wang V, Xu N, Liu J C, Tang G, Geng W T 2021 Comput. Phys. Commun. 267 108033 Google Scholar
[29]	Wang F, Xu Y, Mu L, Zhang J, Xia W, Xue J, Guo Y, Yang J, Yan H 2022 ACS Nano 16 8107 Google Scholar
[30]	Boucher F, Zhukov V, Evain M 1996 Inorg. Chem. 35 7649 Google Scholar
[31]	Hu J, Liu X, Yue C L, Liu J Y, Zhu H W, He J B, Wei J, Mao Z Q, Antipina L Y, Popov Z I, Sorokin P B, Liu T J, Adams P W, Radmanesh S M A, Spinu L, Ji H, Natelson D 2015 Nat. Phys. 11 471 Google Scholar
[32]	An L, Zhang H, Hu J, Zhu X, Gao W, Zhang J, Xi C, Ning W, Mao Z, Tian M 2018 Phys. Rev. B 97 235133 Google Scholar

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Band gap anomaly in single-layer Nb₂SiTe₄-based compounds

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Corresponding author: Meng Wei-Wei, meng@whu.edu.cn ; Zheng He, zhenghe@whu.edu.cn ; Wang Jian-Bo, wang@whu.edu.cn

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	Nb—Nb键长/Å	Nb—Te键长/Å	Nb 4d带宽/Å	带隙E_g /eV
Nb₂SiTe₄-1	2.91	2.72	1.23	–0.01
Nb₂SiTe₄-2	2.91	2.76	1.14	0.21
Nb₂SiTe₄	2.91	2.88	0.69	0.52
Nb₂SiTe₄-3	2.81	2.71	1.03	0.53
Nb₂SiTe₄-4	2.75	2.59	1.23	0.25

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Band gap anomaly in single-layer Nb2SiTe4-based compounds

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Corresponding author: Meng Wei-Wei, meng@whu.edu.cn ; Zheng He, zhenghe@whu.edu.cn ; Wang Jian-Bo, wang@whu.edu.cn

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Band gap anomaly in single-layer Nb₂SiTe₄-based compounds