Elastic constants, electronic structures and thermal conductivity of monolayer XO2 (X = Ni, Pd, Pt)

Fang Wen-Yu; Chen Yue; Ye Pan; Wei Hao-Ran; Xiao Xing-Lin; Li Ming-Kai; Ahuja Rajeev; He Yun-Bin

doi:10.7498/aps.70.20211015

Abstract

Based on the first-principles calculations, the stability, elastic constants, electronic structure, and lattice thermal conductivity of monolayer XO₂ (X = Ni, Pd, Pt) are investigated in this work. The results show that XO₂ (X = Ni, Pd, Pt) have mechanical and dynamic stability at the same time. In addition, the Young’s modulus of monolayer NiO₂, PdO₂ and PtO₂ are 124.69 N·m^–1, 103.31 N·m^–1 and 116.51 N·m^–1, Poisson’s ratio of monolayer NiO₂, PdO₂ and PtO₂ are 0.25, 0.24 and 0.27, respectively, and each of them possesses high isotropy. The band structures show that monolayer XO₂ (X = Ni, Pd, Pt) are indirect band-gap semiconductors with energy gap of 2.95 eV, 3.00 eV and 3.34 eV, respectively, and the energy levels near the valence band maximum and conduction band minimum are mainly composed of Ni-3d/Pd-4d/Pt-5d and O-2p orbital electrons. Based on deformation potential theory, the carrier mobility of each monolayer is calculated, and the results show that the effective mass and deformation potential of monolayer XO₂(X = Ni, Pd, Pt) along the armchair and zigzag directions show obvious anisotropy, and the highest electron and hole mobility are 13707.96 and 53.25 cm²·V^–1·s^–1, 1288.12 and 19.18 cm²·V^–1·s^–1, and 404.71 and 270.60 cm²·V^–1·s^–1 for NiO₂, PdO₂ and PtO₂, respectively. Furthermore, the lattice thermal conductivity of monolayer XO₂(X = Ni, Pd, Pt) at 300 K are 53.55 W·m^–1·K^–1, 19.06 W·m^–1·K^–1 and 17.43 W·m^–1·K^–1, respectively. These properties indicate that monolayer XO₂ (X = Ni, Pd, Pt) have potential applications in nanometer electronic materials and thermal conductivity devices.

Keywords:

Authors and contacts

1.
Ministry-of-Education Key Laboratory of Green Preparation and Application for Functional Materials, Hubei Key Laboratory of Polymer Materials, Hubei Key Lab of Ferro & Piezoelectric Materials and Devices, School of Materials Science & Engineering, Hubei University, Wuhan 430062, China
2.
Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Uppsala S-751-20, Sweden

Corresponding author: Li Ming-Kai, mkli@hubu.edu.cn ; He Yun-Bin, ybhe@hubu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61874040, 11774082, 11975093), the National Key R&D Program of China (Grant No. 2019YFB1503500), the Creative Research Groups of Natural Science Foundation of Hubei Province, China (Grant No. 2019CFA006), and the Program for Science and Technology Innovation Team in Colleges of Hubei Province, China (Grant No. T201901)

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References

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Cited By

图 1 二维XO₂ (X = Ni, Pd, Pt)的晶体结构　(a) 俯视图; (b), (c) 侧视图; (d) K点路径

Figure 1. Crystal structures of monolayer XO₂ (X = Ni, Pd, Pt): (a) Top view; (b), (c) side view; (d) K points path.

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图 2 不同相结构的XO₂的结合能　(a) NiO₂; (b) PdO₂; (c) PtO₂

Figure 2. Binding energies of XO₂ with different phase structures: (a) NiO₂; (b) PdO₂; (c) PtO₂.

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图 3 二维XO₂ (X = Ni, Pd, Pt)的(a) 杨氏模量、(b) 泊松比和 (c) 应力-应变曲线

Figure 3. (a) Young's modulus, (b) Poisson's ratio, and (c) stress-strain curves of monolayer XO₂ (X = Ni, Pd, Pt).

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图 4 二维XO₂ (X = Ni, Pd, Pt)电子局域函数　(a) NiO₂; (b) PdO₂; (c) PtO₂

Figure 4. Electron localization functions (ELFs) of (a) NiO₂, (b) PdO₂, (c) PtO₂ plotted in a 2 × 2 × 1 supercell.

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图 5 二维XO₂ (X = Ni, Pd, Pt)能带结构和分波态密度　(a) NiO₂; (b) PdO₂; (c) PtO₂

Figure 5. Band structures and density of states of monolayer XO₂ (X = Ni, Pd, Pt) (a) NiO₂; (b) PdO₂; (c) PtO₂.

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图 6 二维XO₂ (X = Ni, Pd, Pt)平面刚度和形变势拟合曲线　(a)−(c) NiO₂; (d)−(f) PdO₂; (g)−(i) PtO₂. (a), (d), (g)能量对单轴应变的二次项拟合来计算平面刚度; (b)和(c), (e)和(f), (h)和(i) 沿扶手椅和之字形方向价带顶和导带底的能量对应变量的线性拟合, 用于计算变形势

Figure 6. Schematic diagram of plane stiffness and deformation potential of monolayer XO₂ (X = Ni, Pd, Pt): (a)−(c) NiO₂; (d)−(f) PdO₂; (g)−(i) PtO₂. (a), (d), (g) Quadratic fitting of the energy difference to the uniaxial strain are used to calculate the plane stiffness. (b) and (c), (e) and (f), (h) and (i) Linear fitting of the energy of VBM and CBM relative to the uniaxial strain along armchair and zigzag direction, which are used to calculate the deformation potential.

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图 7 二维XO₂ (X = Ni, Pd, Pt)的(a)−(c) 声子谱、(d)−(f) 声子群速度和 (g)−(i) 声子寿命

Figure 7. (a)−(c) Phonon dispersion, (d)−(f) group velocities and (g)−(i) phonon lifetimes of monolayer XO₂ (X = Ni, Pd, Pt)

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图 8 二维XO₂ (X = Ni, Pd, Pt)的晶格热导率

Figure 8. Lattice thermal conductivity of monolayer XO₂ (X = Ni, Pd, Pt).

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表 1 二维XO₂ (X = Ni, Pd, Pt)结构参数和结合能

Table 1. Structure parameters and binding energies of monolayer XO₂ (X = Ni, Pd, Pt).

Monolayers	a/b /Å	l /Å	θ₁/(°)	θ₂/(°)	h /Å	E_f/(eV·atom^–1)	Band gap/eV
Monolayers	a/b /Å	l /Å	θ₁/(°)	θ₂/(°)	h /Å	E_f/(eV·atom^–1)	PBE	PBE + SOC	HSE06
NiO₂	2.82	1.88	96.84	83.16	1.90	5.78	1.39	1.21	2.95
PdO₂	3.07	2.03	98.54	81.46	1.96	4.93	1.50	1.40	3.00
PtO₂	3.13	2.05	99.64	80.34	1.93	5.77	1.83	1.73	3.34

DownLoad: CSV

表 2 在300 K下, 二维XO₂ (X = Ni, Pd, Pt)的有效质量(m*)、弹性模量(C^2D)、形变势(E_l)、电子和空穴迁移率(μ)

Table 2. Calculated effective mass (m*), elastic modulus (C^2D), deformation-potential constant (E_l), electron and hole mobility (μ) of monolayer XO₂ (X = Ni, Pd, Pt) at 300 K.

Materials	Direction	Carrier type	m*/m₀	C^2D/(N·m^–1)	E_l/eV	μ/(cm²·V^–1·s^–1)
NiO₂	Armchair	Electron	0.63	134.81	0.56	13707.96
	Armchair	Hole	2.00	134.81	2.29	53.25
	Zigzag	Electron	1.80	135.21	0.88	1944.53
	Zigzag	Hole	13.19	135.21	2.26	8.32
PdO₂	Armchair	Electron	0.81	113.38	1.28	1288.12
	Armchair	Hole	2.52	113.38	3.02	19.18
	Zigzag	Electron	2.42	114.25	2.10	162.17
	Zigzag	Hole	11.81	114.25	3.01	4.16
PtO₂	Armchair	Electron	0.80	122.60	4.27	404.71
	Armchair	Hole	1.17	122.60	1.51	270.60
	Zigzag	Electron	2.51	123.25	4.27	40.46
	Zigzag	Hole	8.77	123.25	1.51	40.86
BP	a-axis	Electron	0.17	24.81	1.59	2652.06
	a-axis	Hole	0.16	24.81	2.66	495.37
	b-axis	Electron	1.25	105.45	5.27	140.35
	b-axis	Hole	5.71	105.45	0.13	24469.72

DownLoad: CSV

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[2]	Wang D, Song X L, Li P, Gao X J J, Gao X F 2020 J. Mater. Chem. B 8 9028 Google Scholar
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[4]	Zhou M F, Wang W H, Lu J P, Ni Z H 2021 Nano Res. 14 29 Google Scholar
[5]	Fang W Y, Kang W B, Zhao J, Zhang P C 2020 Chin. Phys. B 29 096301 Google Scholar
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[9]	Yang Y, Zhang H, Song L H, Liu Z L 2021 Appl. Surf. Sci. 542 148691 Google Scholar
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[16]	Naghavi S S, He J, Xia Y, Wolverton C 2018 Chem. Mater. 30 5639 Google Scholar
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[18]	Fang W Y, Li P A, Yuan J H, Xue K H, Wang J F 2019 J. Electron. Mater. 49 959 Google Scholar
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[21]	Qu L H, Yu J, Mu Y L, Fu X L, Zhong C G, Min Y, Zhou P X, Zhang J M, Zou Y Q, Lu T S 2019 Mater. Res. Bull. 119 110533 Google Scholar
[22]	Chaurasiya R, Dixit A, Pandey R 2019 J. Appl. Phys. 125 082540 Google Scholar
[23]	Ersan F, Ozaydin H D, Gokoglu G, Akturk E 2017 Appl. Surf. Sci. 425 301 Google Scholar
[24]	Cakir D, Peeters F M, Sevik C 2014 Appl. Phys. Lett. 104 203110 Google Scholar
[25]	Shukla A, Gaur N K 2020 Chem. Phys. Lett. 754 137717 Google Scholar
[26]	Shang J, Li C, Tang X, Du A J, Liao T, Gu Y T, Ma Y D, Kou L Z, Chen C F 2020 Nanoscale 12 14847 Google Scholar
[27]	Chaouche A C, Lachebi A, Abid H, Benchehima M, Driz M 2019 Superlattices Microstruct. 130 249 Google Scholar
[28]	Zhu Y Y, Ji X, Cheng S, Chern Z Y, Jia J, Yang L F, Luo H W, Yu J Y, Peng X W, Wang J H, Zhou W J, Liu M L 2019 Acs Nano 13 9091 Google Scholar
[29]	Wang Y J, Li F F, Zheng H L, Han X F, Yan Y 2018 Phys. Chem. Chem. Phys. 20 28162 Google Scholar
[30]	Huang Q J, Ma J L, Xu D W, Hu R, Luo X B 2020 J. Appl. Phys. 128 185111 Google Scholar
[31]	Song Y Q, Yuan J H, Li L H, Xu M, Wang J F, Xue K H, Miao X S 2019 Nanoscale 11 1131 Google Scholar
[32]	Yuan J H, Song Y Q, Chen Q, Xue K H, Miao X S 2019 Appl. Surf. Sci. 469 456 Google Scholar
[33]	Ho T H, Dong H C, Bui V Q, Kawazoe Y, Le H M 2020 Phys. Chem. Chem. Phys. 22 18149 Google Scholar
[34]	Yuan H, Li Z Y, Yang J L 2018 J. Mater. Chem. C 6 9055 Google Scholar
[35]	Mohammed H A H, Dongho-Nguimdo G M, Joubert D P 2021 Physica E 127 114514 Google Scholar
[36]	Lei Z H, Wang W L, She J C 2021 Chin. Phys. B 30 047102 Google Scholar
[37]	Shimazaki T, Suzuki T, Kubo M 2011 Theor. Chem. Acc. 130 1031 Google Scholar
[38]	Shokri A, Yazdani A, Rahimi K 2020 Mater. Chem. Phys. 255 123617 Google Scholar
[39]	Hafner J 2008 J. Comput. Chem. 29 2044 Google Scholar
[40]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 77 3865 Google Scholar
[41]	Blochl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[42]	Krukau A V, Vydrov O A, Izmaylov A F, Scuseria G E 2006 J. Chem. Phys. 125 224106 Google Scholar
[43]	Blochl P E, Jepsen O, Andersen O K 1994 Phys. Rev. B 49 16223 Google Scholar
[44]	Eriksson F, Fransson E, Erhart P 2019 Adv. Theor. Simul. 2 1800184 Google Scholar
[45]	Togo A, Tanaka I 2015 Scr. Mater. 108 1 Google Scholar
[46]	Togo A, Chaput L, Tanaka I 2015 Phys. Rev. B 91 094306 Google Scholar
[47]	Zhang C Z, Liu J Y, Shen H M, Lo X Z, Sun Q 2017 Chem. Mater. 29 8588 Google Scholar
[48]	Shin H, Kang S, Koo J, Lee H, Kim J, Kwon Y 2014 J. Chem. Phys. 140 114702 Google Scholar
[49]	Qin Y, Zha X H, Bai X, Luo K, Huang Q, Wang Y, Du S 2020 J. Phys.: Condens. Matter 32 135302 Google Scholar
[50]	Xiong W Q, Huang K X, Yuan S J 2019 J. Mater. Chem. C 7 13518 Google Scholar
[51]	Lajevardipour A, Neek-Amal M, Peeters F M 2012 J. Phys-Condens. Mat. 24 175303 Google Scholar
[52]	Hess P 2017 Nanotechnology 28 064002 Google Scholar
[53]	Efetov D K, Kim P 2010 Phys. Rev. Lett. 105 256805 Google Scholar
[54]	Jain A, McGaughey A J 2015 Sci. Rep. 5 8501 Google Scholar
[55]	Hossain M T, Rahman M A 2020 J. Mol. Model. 26 40 Google Scholar
[56]	Min K, Aluru N R 2011 Appl. Phys. Lett. 98 013113 Google Scholar
[57]	Kudin K N, Scuseria G E, Yakobson B I 2001 Phys. Rev. B 64 235406 Google Scholar
[58]	Jing Y, Ma Y D, Li Y F, Heine T 2017 Nano Lett. 17 1833 Google Scholar
[59]	Pu C Y, Yu J H, Yu R M, Tang X, Zhou D W 2019 J. Mater. Chem. C 7 12231 Google Scholar
[60]	Zha X H, Zhou J, Luo K, Lang J J, Huang Q, Zhou X, Francisco J S, He J, Du S 2017 J. Phys.: Condens. Matter. 29 165701 Google Scholar
[61]	Xu Y, Liu G, Xing S A, Zhao G, Yang J 2020 J. Mater. Chem. C 8 14902 Google Scholar
[62]	Fei R X, Li Y 2014 Nano Lett. 14 2884 Google Scholar
[63]	Fang R H, Cui X Y, Stampfl C, Ringer S P, Zheng R K 2020 Phys. Chem. Chem. Phys. 22 2276 Google Scholar
[64]	Zeng L, Xin Z, Chen S W, Du G, Kang J F, Liu X Y 2014 Chinese Phys. Lett. 31 027301 Google Scholar
[65]	Nemec H, Kratochvilova I, Kuzel P, Sebera J, Kochalska A, Nozar J, Nespurek S 2011 Phys. Chem. Chem. Phys. 13 2850 Google Scholar
[66]	Hong Y, Zhang J, Huang X, Zeng X C 2015 Nanoscale 7 18716 Google Scholar
[67]	Zhu L Y, Zhang G, Li B W 2014 Phys. Rev. B 90 214302 Google Scholar
[68]	Peng B, Zhang H, Shao H Z, Xu Y C, Zhang X C, Zhu H Y 2016 Sci. Rep-Uk 6 20225 Google Scholar
[69]	Gu X K, Yang R G 2015 J. Appl. Phys. 117 025102 Google Scholar
[70]	Cai Y Q, Lan J H, Zhang G, Zhang Y W 2014 Phys. Rev. B 89 035438 Google Scholar
[71]	Zulfiqar M, Zhao Y C, Li G, Li Z C, Ni J 2019 Sci. Rep-Uk 9 4571 Google Scholar
[72]	Feng T, Ruan X 2018 Phys. Rev. B 97 045202 Google Scholar
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Elastic constants, electronic structures and thermal conductivity of monolayer XO₂(X = Ni, Pd, Pt)

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Corresponding author: Li Ming-Kai, mkli@hubu.edu.cn ; He Yun-Bin, ybhe@hubu.edu.cn

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