-
基于第一性原理计算方法, 研究了二维 XO 2( 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 XO 2同时具备较好的机械和动力学稳定性. 此外, 二维NiO 2, PdO 2和PtO 2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 XO 2( 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 XO 2( 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 cm 2·V –1·s –1, 1288.12/19.18 cm 2·V –1·s –1和404.71/270.60 cm 2·V –1·s –1. 此外, 在300 K温度下, 二维 XO 2( 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 XO 2( 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:
- 二维XO2(X= Ni, Pd, Pt)/
- 电子结构/
- 载流子迁移率/
- 热导率
Based on the first-principles calculations, the stability, elastic constants, electronic structure, and lattice thermal conductivity of monolayer XO 2( X= Ni, Pd, Pt) are investigated in this work. The results show that XO 2( X= Ni, Pd, Pt) have mechanical and dynamic stability at the same time. In addition, the Young’s modulus of monolayer NiO 2, PdO 2and PtO 2are 124.69 N·m –1, 103.31 N·m –1and 116.51 N·m –1, Poisson’s ratio of monolayer NiO 2, PdO 2and PtO 2are 0.25, 0.24 and 0.27, respectively, and each of them possesses high isotropy. The band structures show that monolayer XO 2( 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 XO 2( 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 cm 2·V –1·s –1, 1288.12 and 19.18 cm 2·V –1·s –1, and 404.71 and 270.60 cm 2·V –1·s –1for NiO 2, PdO 2and PtO 2, respectively. Furthermore, the lattice thermal conductivity of monolayer XO 2( X= Ni, Pd, Pt) at 300 K are 53.55 W·m –1·K –1, 19.06 W·m –1·K –1and 17.43 W·m –1·K –1, respectively. These properties indicate that monolayer XO 2( X= Ni, Pd, Pt) have potential applications in nanometer electronic materials and thermal conductivity devices.-
Keywords:
- monolayerXO2(X= Ni, Pd, Pt)/
- electronic structure/
- carrier mobility/
- lattice thermal conductivity
[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34] [35] [36] [37] [38] [39] [40] [41] [42] [43] [44] [45] [46] [47] [48] [49] [50] [51] [52] [53] [54] [55] [56] [57] [58] [59] [60] [61] [62] [63] [64] [65] [66] [67] [68] [69] [70] [71] [72] [73] [74] -
Monolayers a/b/Å l/Å θ1/(°) θ2/(°) h/Å Ef/(eV·atom–1) Band gap/eV 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
Materials Direction Carrier type m*/m0 C2D/(N·m–1) El/eV μ/(cm2·V–1·s–1) NiO2 Armchair Electron 0.63 134.81 0.56 13707.96 Hole 2.00 2.29 53.25 Zigzag Electron 1.80 135.21 0.88 1944.53 Hole 13.19 2.26 8.32 PdO2 Armchair Electron 0.81 113.38 1.28 1288.12 Hole 2.52 3.02 19.18 Zigzag Electron 2.42 114.25 2.10 162.17 Hole 11.81 3.01 4.16 PtO2 Armchair Electron 0.80 122.60 4.27 404.71 Hole 1.17 1.51 270.60 Zigzag Electron 2.51 123.25 4.27 40.46 Hole 8.77 1.51 40.86 BP a-axis Electron 0.17 24.81 1.59 2652.06 Hole 0.16 2.66 495.37 b-axis Electron 1.25 105.45 5.27 140.35 Hole 5.71 0.13 24469.72 下载:
导出CSV
-
[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34] [35] [36] [37] [38] [39] [40] [41] [42] [43] [44] [45] [46] [47] [48] [49] [50] [51] [52] [53] [54] [55] [56] [57] [58] [59] [60] [61] [62] [63] [64] [65] [66] [67] [68] [69] [70] [71] [72] [73] [74]
下载:
计量
- 文章访问数:5994
- PDF下载量:197
- 被引次数:0