Effect of Te doping on oxidation resistance and electronic structure of two-dimensional InSe

Miao Rui-Xia; Xie Miao-Chun; Cheng Kai; Li Tian-Tian; Yang Xiao-Feng; Wang Ye-Fei; Zhang De-Dong

doi:10.7498/aps.72.20230004

Abstract

InSe is a typical two-dimensional (2D) layered semiconductor material, which has excellent electrical properties and moderate adjustable band gap. It is found that InSe has an attractive application prospect in optoelectronic devices. However, some studies have shown that InSe in a single selenium vacancy (Vse) system is easily degraded when exposed to the environment of O₂ molecule, which seriously affects the application of InSe in the field of electronic devices. In order to improve the environmental stability of the material, the substitution doping method of Te is proposed in this work. Density functional theory (DFT) is used to analyze the electronic structure, adsorption energy, Bader charge and energy reaction paths of the different systems. It is found that Te substitution doping can significantly improve the stability of InSe. At the same time, the defect state produced by Vse can be eliminated. The specific research results are as follows. First, the dissociation barrier of O₂ molecule on Te doped InSe surface (InSe—Te) is as high as 2.67 eV, indicating that Te-doped InSe has a strong antioxidant capacity. Second, the distance between O₂ molecule and the surface of InSe—Te is 3.87 Å, and the adsorption energy is only –0.03 eV, indicating that O₂ molecules are physically adsorbed on the monolayer surface. Third, Te doping not only improves the antioxidant capacity of the InSe, but also eliminates the defect state produced by Vse. Fourth, the Te-doping obviously eliminates the original Vse defect state or impurity band. The density of states and band structure of Te-doped InSe are almost the same as those of perfect InSe, which can maintain the stability of InSe structure and effectively reduce the damage of oxidation environment to defective InSe monolayer. The results of this study will be helpful in improving the environmental stability of InSe 2D material devices and promoting the research and development of InSe 2D devices.

Keywords:

Authors and contacts

College of Electronic Engineering, Xi’an University of Posts & Telecommunications, Xi’an 710121, China

Corresponding author: Miao Rui-Xia, miao9508301@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51302215, 62105260, 12004303).

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References

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图 1 (a) 单层InSe晶体结构图 (顶视图和侧视图); (b) 单层InSe态密度图

Figure 1. (a) Crystal structure diagrams of InSe monolayer (top view and side view); (b) the calculated density of states of InSe monolayer

DownLoad: Full-Size Img PowerPoint

图 2 (a) InSe-Vse晶体结构图 (顶视图以及侧视图); (b) InSe-Vse态密度图

Figure 2. (a) Crystal structure diagrams of InSe-Vse (top view and side view); (b) the calculated density of states of InSe-Vse.

DownLoad: Full-Size Img PowerPoint

图 3 (a) InSe-Te晶体结构图 (顶视图和侧视图); (b) InSe-Te态密度图

Figure 3. (a) Crystal structure diagrams of InSe-Te (top view and side view); (b) the calculated density of states of InSe-Te.

DownLoad: Full-Size Img PowerPoint

图 4 完美InSe (a), InSe-Vse (b), InSe-Te (c)的能带结构图

Figure 4. Band structures of perfect InSe (a), InSe-Vse (b), and InSe-Te (c).

DownLoad: Full-Size Img PowerPoint

图 5 (a) InSe-Te/O₂ 晶体结构图 (顶视图和侧视图); (b) InSe-Te/O₂态密度图

Figure 5. (a) Crystal structure diagrams of InSe-Te/O₂ (top view and side view); (b) the calculated density of states of InSe-Te/O₂.

DownLoad: Full-Size Img PowerPoint

图 6 O₂分子在InSe-Te表面的吸附位点

Figure 6. Adsorption site of O₂ molecule on the surface of InSe-Te.

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图 7 O₂吸附于InSe-Vse和InSe-Te的差分电荷密度　(a), (d) InSe-Vse/O₂; (b), (e) InSe-Vse@O₂; (c), (f) InSe-Te/O₂. 分子-表面的差分电荷密度($ \Delta \rho $, 等值面设为0.001e/bohr³), 黄色代表电子积累区域($ \Delta \rho > 0 $), 蓝色代表电子缺失区域($ \Delta \rho < 0 $)

Figure 7. Differential charge density of O₂ adsorbed on InSe-Vse and InSe-Te: (a), (d) InSe-Vse/O₂; (b), (e) InSe-Vse@O₂; (c), (f) InSe-Te. Differential charge density of molecular-surface ($ \Delta \rho $, the equivalent surface is set to 0.001e/bohr³), yellow represents areas where electrons accumulate ($ \Delta \rho > 0 $), blue is the electron missing region ($ \Delta \rho < 0 $).

DownLoad: Full-Size Img PowerPoint

图 8 O₂分子在InSe-Te上解离成两个O原子的反应途径, 其中IS, TS和FS 代表初始状态、过渡态和末态

Figure 8. Reaction pathway for an O₂ molecule to dissociate into two O atom on InSe-Te, including initial state (IS), transition state (TS) and final state (FS).

DownLoad: Full-Size Img PowerPoint

图 9 O₂分子分别在 (a) 完美InSe和 (b) InSe-Vse表面解离成两个O原子的反应途径, 其中IS, TS, MS和FS 代表初始状态、过渡态、中间态和末态

Figure 9. Reaction pathway for an O₂ molecule to dissociate into two O atom on (a) InSe-Te and (b) InSe-Vse, including initial state (IS), transition state (TS), intermediate state (MS), and final state (FS).

DownLoad: Full-Size Img PowerPoint

表 1 O₂分子在InSe-Te表面不同位点的吸附能

Table 1. Adsorption energy of O₂ molecule at different sites on InSe-Te surface.

吸附能	吸附位点
吸附能	$ {T}_{{\rm{T}}{\rm{e}}} $	$ {T}_{{\rm{h}}{\rm{o}}{\rm{l}}{\rm{l}}{\rm{o}}{\rm{w}}} $	$ {T}_{{\rm{I}}{\rm{n}}} $	$ {T}_{{\rm{S}}{\rm{e}}} $	$ {T}_{{\rm{S}}{\rm{e}}-{\rm{T}}{\rm{e}}} $	$ {T}_{{\rm{I}}{\rm{n}}-{\rm{T}}{\rm{e}}} $
$ {E}_{{\rm{a}}{\rm{d}}} $/eV	–0.03	–0.07	–0.08	–0.05	–0.07	–0.05

DownLoad: CSV

表 2 O₂在完美InSe, InSe-Te, InSe-Vse表面的吸附能($ {{E}}_{\rm{ad}} $)、电荷转移量($ {\Delta {n}}_{\rm{e}} $)、O—O键长(d)以及原子距离高度(h)

Table 2. Adsorption energy ($ {{E}}_{\rm{ad}} $), charge transfer ($ {\Delta {n}}_{\rm{e}} $), O—O bond length (d) and atomic distance height (h) of O₂ on perfect InSe, InSe-Te and InSe-Vse surfaces, respectively.

	${{E} }_{\rm{ad} }$/eV	$ {\Delta {n}}_{\rm{e}}/ e$	$ {{d}}_{\rm{O-O}}/ $Å	$ {h}/ $Å
InSe/O₂	–0.09^[18]	0.02^[18]	1.24^[18]	3.57^[18]
InSe—Te/O₂	–0.03	0.01	1.23	3.87
InSe—Vse/O₂	–0.11	0.10	1.24	1.70
InSe—Vse@O₂	3.28	1.23	1.52	—

DownLoad: CSV

[1]	Ang Y S, Cao L M, Ang L K 2021 InfoMat 3 502 Google Scholar
[2]	Xu K, Yin L, Huang Y, Shifa T A, Chu J W, Wang F, Cheng R Q, Wang Z X, He J 2016 Nanoscale 8 16802 Google Scholar
[3]	Huang W J, Gan L, Li H Q, Ma Y, Zhai T Y 2016 CrystEngComm 18 3968 Google Scholar
[4]	Sun Y H, Li Y W, Li T S, Biswas K, Patan A, Zhang L J 2020 Adv. Funct. Mater. 30 2001920 Google Scholar
[5]	Ma D W, Ju W W, Tang Y N, Chen Y 2017 Appl. Surf. Sci. 426 244 Google Scholar
[6]	Sun C, Xiang H, Xu B, Xia Y D, Yin J, Liu Z G 2016 Appl. Phys. Express 9 035203 Google Scholar
[7]	Bandurin D A, Tyurnina A V, Yu G L, Mishchenko A, Zolyomi V, Morozov S V, Kumar R K, Gorbachev R V, Kudrynskyi Z R, Pezzini S, Kovalyuk Z D, Zeitler U, Novoselov K S, Patane A, Eaves L, Grigorieva I V, Fal'ko V I, Geim A K, Cao Y 2017 Nat. Nanotechnol. 12 223 Google Scholar
[8]	Dai M J, Gao C F, Nie Q F, Wang Q J, Lin Y F, Chu J H, Li W W 2022 Adv. Mater. Technol. 7 2200321 Google Scholar
[9]	Tamalampudi S R, Lu Y Y, Kumar U R, Sankar R, Liao C D, Moorthy B K, Cheng C H, Chou F C, Chen Y T 2014 Nano Lett. 14 2800 Google Scholar
[10]	Balakrishnan N, Kudrynskyi Z R, Smith E F, Fay M W, Makarovsky O, Kovalyuk Z D, Eaves L, Beton P H, Patanè A 2017 2D Mater. 4 025043 Google Scholar
[11]	Shi L, Zhou Q H, Zhao Y H, Ouyang Y X, Ling C Y, Li Q, Wang J L 2017 J. Phys. Chem. C 8 4368 Google Scholar
[12]	Nan H Y, Guo S J, Cai S, Chen Z R, Zafar A, Zhang X M, Gu X F, Xiao S Q, Ni Z H 2018 Semicond. Sci. Tech. 33 074002 Google Scholar
[13]	Wang X Y, Nan H Y, Dai W, Lin Q, Liu Z, Gu X F, Ni Z H, Xiao S Q 2019 Appl. Surf. Sci. 467 860 Google Scholar
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[16]	Li Q, Zheng S X, Pu J B, Wang W Z, Li L, Wang L P 2019 Appl. Surf. Sci. 487 1121 Google Scholar
[17]	Ding Y, Wang Y L 2015 J. Phys. Chem. C 119 27848 Google Scholar
[18]	Ma D W, Li T X, Yuan D, He C Z, Lu Z, Lu Z S, Yang Z X, Wang Y X 2018 Appl. Surf. Sci. 434 215 Google Scholar
[19]	Li X P, Xia C X, Song X H, Du J, Xiong W Q 2017 J. Mater. Sci. 52 7207 Google Scholar
[20]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864 Google Scholar
[21]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133 Google Scholar
[22]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[23]	Wei X, Dong C F, Xu A N, Li X G, MacDonald D D 2018 Phys. Chem. Chem. Phys. 20 2238 Google Scholar
[24]	Wu X, Vargas M C, Nayak S, Lotrich V, Scoles G 2001 J. Phys. Chem. C 115 8748 Google Scholar
[25]	刘子媛, 潘金波, 张余洋, 杜世萱 2021 物理学报 70 027301 Google Scholar Liu Z Y, Pan J B, Zhang Y Y, Du S X 2021 Acta Phys. Sin. 70 027301 Google Scholar
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[27]	Moellmann J, Grimme S 2014 J. Phys. Chem. C 118 7615 Google Scholar
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[30]	Kistanov A A, Cai Y Q, Kripalani D R, Zhou K, Dmitriev S V, Zhang Y W 2018 J. Mater. Chem. C 6 4308 Google Scholar
[31]	孙建平, 缪应蒙, 曹相春 2013 物理学报 62 036301 Google Scholar Sun J P, Liao Y M, Cao X C 2013 Acta Phys. Sin. 62 036301 Google Scholar
[32]	林雪玲, 潘凤春 2013 物理学报 62 166102 Google Scholar Lin X L, Pan F C 2013 Acta Phys. Sin. 62 166102 Google Scholar
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