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摘要

硒化锑(Sb ₂Se ₃)是一种物相简单、元素丰富、经济友好的太阳电池吸收层材料, 具有广阔的应用前景. 然而, Sb ₂Se ₃较弱的导电性成为了限制电池器件性能的重要因素. 迁移率是材料与器件的重要电学参数, 应变可以改变载流子迁移率, 因此, 研究应变对Sb ₂Se ₃的载流子迁移率特性影响具有实际意义. 本文通过密度泛函理论和形变势理论, 系统研究了单轴应变对Sb ₂Se ₃能带结构、禁带宽度、等能面、有效质量的影响, 分析了沿着 x, y, z方向的三种单轴应变对载流子沿着 x, y, z方向的迁移率 μ _x, μ _y, μ _z的影响. 研究发现, 对于无应变的Sb ₂Se ₃, μ _x远大于 μ _y和 μ _z, 实验上应该将 x方向作为Sb ₂Se ₃的特定生长方向(即内建电场方向). 综合应变对带隙、等能面、分态密度及迁移率的影响, 本研究认为当应变沿着 y轴方向, 且压应变为3%的时候, 能获得最佳性能的Sb ₂Se ₃太阳电池吸收层材料.

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Abstract

Antimony selenide (Sb ₂Se ₃) is a simple-phase, element-rich, and economically friendly material for solar cell absorption layers, with broad application prospects. However, the weak conductivity of Sb ₂Se ₃has become a significant factor limiting the performance of solar cell devices. Carrier mobility is an important electrical parameter for both materials and devices, and strain can change carrier mobility. Therefore, studying the effect of strain on the carrier mobility of Sb ₂Se ₃is of practical significance. In this work, using density functional theory and deformation potential theory, we systematically investigate the influence of uniaxial strain on the band structure, bandgap width, iso-surface, and effective mass of Sb ₂Se ₃. We analyze the effects of three types of uniaxial strains along the x-, y-, and z-direction on the carrier mobilities along the x-, y-, and z-direction, which are denoted by μ _x, μ _y, and μ _z, respectively. It is found that under these strains, the valence band maximum (VBM) position of Sb ₂Se ₃remains unchanged, and the bandgap decreases with the increase of strain along the y- and z-direction, while it increases along the x-direction. The variation in bandgap may be related to the coupling strength between the Sb-5p orbital and Se-4p orbital of the conduction band minimum (CBM). For fully relaxed Sb ₂Se ₃, its iso-surface exhibits a distorted cylindrical shape, with low dispersion along the z-axis and high dispersion along the x- and y-axis, where μ _xis greater than μ _yand μ _z, suggesting that the x-direction should be considered as the specific growth direction for Sb ₂Se ₃experimentally. When the strain is applied along the x- and z-direction, μ _xgradually increases with strain increasing, while it decreases when the strain is applied along the y-direction. Taking into account the combined effects of strain on bandgap, iso-surface, density of states, and mobility, this study suggests that the optimal performance of Sb ₂Se ₃solar cell absorber layer material can be realized when the strain is applied along the y-axis, with a compressive strain of 3%.

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作者及机构信息

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通信作者:侯纪伟,jwhou@njtech.edu.cn

基金项目:国家自然科学基金 (批准号: 61904071, 52002170)、江苏省研究生科技与实践创新计划 (批准号: KYCX23_1429)和江苏省高校青蓝工程资助的课题.

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Corresponding author:Hou Ji-Wei,jwhou@njtech.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 61904071, 52002170), the Postgraduate Research & Practice Innovation Program of Jiangsu Province, China (Grant No. KYCX23_1429), and the Qing Lan Project of Jiangsu Provincial University, China.

文章全文: translate this paragraph

参考文献

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施引文献

下载: 全尺寸图片幻灯片

应变方向	ε/%	$ {m}_{x}^{{\mathrm{*}}} $/m₀	$ {m}_{y}^{{\mathrm{*}}} $/m₀	$ {m}_{z}^{{\mathrm{*}}} $/m₀
x方向	–4.5	0.58	0.73	0.77
	–3.0	0.51	0.78	0.86
	–1.5	0.46	0.85	0.96
	0	0.44	0.94	1.12
	1.5	0.42	1.08	1.32
	3.0	0.41	1.32	1.59
	4.5	0.40	1.82	1.97
y方向	–4.5	0.35	5.28	1.37
	–3.0	0.37	4.24	1.29
	–1.5	0.40	1.51	1.20
	0	0.44	0.94	1.12
	1.5	0.48	0.70	1.03
	3.0	0.53	0.59	0.95
	4.5	0.60	0.53	0.88
z方向	–4.5	0.55	0.94	1.62
	–3.0	0.50	0.94	1.27
	–1.5	0.46	0.93	1.15
	0	0.44	0.94	1.12
	1.5	0.42	1.02	1.11
	3.0	0.40	1.35	1.12
	4.5	0.40	3.83	1.13

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