二维XO2 (X = Ni, Pd, Pt)弹性、电子结构和热导率

方文玉; 陈粤; 叶盼; 魏皓然; 肖兴林; 黎明锴; AhujaRajeev; 何云斌

doi:10.7498/aps.70.20211015

摘要

基于第一性原理计算方法, 研究了二维XO₂ (X = Ni, Pd, Pt)的稳定性、弹性、电子结构和热导率. 计算结果显示, 二维XO₂同时具备较好的机械和动力学稳定性. 此外, 二维NiO₂, PdO₂和PtO₂的杨氏模量分别为124.69 N/m, 103.31 N/m和116.51 N/m, 泊松比分别为0.25, 0.24和0.27, 并呈现各向同性. 电子能带结构表明, 二维XO₂ (X = Ni, Pd, Pt)为间接带隙半导体, 计算能隙分别为2.95 eV, 3.00 eV和3.34 eV, 且价带顶和导带底的能级主要由Ni-3d, Pd-4d, Pt-5d和O-2p轨道电子组成. 通过畸变势理论计算载流子迁移率, 结果显示二维XO₂ (X = Ni, Pd, Pt)沿armchair和zigzag方向的有效质量和形变势表现出明显的各向异性, 电子/空穴的迁移率最高分别为13707.96/53.25 cm²·V^–1·s^–1, 1288.12/19.18 cm²·V^–1·s^–1和404.71/270.60 cm²·V^–1·s^–1. 此外, 在300 K温度下, 二维XO₂ (X = Ni, Pd, Pt)的晶格热导率分别为53.55 W·m^–1·K^–1, 19.06 W·m^–1·K^–1和17.43 W·m^–1·K^–1, 这表明二维XO₂ (X = Ni, Pd, Pt)在纳米电子材料和导热器件方面具备应用潜力.

关键词:

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:

作者及机构信息

1.
湖北大学材料科学与工程学院, 铁电压电材料与器件湖北省重点实验室, 高分子材料湖北省重点实验室, 功能材料绿色制备与应用教育部重点实验室, 武汉　430062

2.
乌普萨拉大学物理与天文系凝聚态理论组, 瑞典乌普萨拉　S-751-20

通信作者: 黎明锴, mkli@hubu.edu.cn ; 何云斌, ybhe@hubu.edu.cn

基金项目: 国家自然科学基金(批准号: 61874040, 11774082, 11975093)、国家重点研发计划(批准号: 2019YFB1503500)、湖北省自然科学基金创新研究群体(批准号: 2019CFA006)和湖北省高等学校优秀中青年科技创新团队计划(批准号: T201901)

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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补充材料

244204-20211015补充材料.pdf

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施引文献

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

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

下载: 全尺寸图片幻灯片

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

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

下载: 全尺寸图片幻灯片

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

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

下载: 全尺寸图片幻灯片

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

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

下载: 全尺寸图片幻灯片

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

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

下载: 全尺寸图片幻灯片

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

Fig. 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.

下载: 全尺寸图片幻灯片

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

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

下载: 全尺寸图片幻灯片

图 8 二维XO₂ (X = Ni, Pd, Pt)的晶格热导率

Fig. 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

下载: 导出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

下载: 导出CSV

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二维XO₂ (X = Ni, Pd, Pt)弹性、电子结构和热导率

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

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通信作者: 黎明锴, mkli@hubu.edu.cn ; 何云斌, ybhe@hubu.edu.cn

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

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