CIGS薄膜太阳能电池材料及器件模拟研究
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摘要
太阳能是一种重要的可再生清洁能源,取之不尽,用之不竭,没有环境污染,有诱人的应用前景。CIGS薄膜材料是一种理想的太阳能光电材料,预计到2018年CIGS太阳能电池将占据光伏产业40%以上的份额。然而,影响CIGS薄膜太阳能电池规模化应用的主要因素是其材料含剧毒元素Cd及稀散元素In、Ga和Se。减少有毒和稀散元素的使用并找寻替代品,改善CIGS材料的光伏性能,正是本论文研究的重点所在。
本文主要采用第一性原理计算、原子模拟和器件模拟等手段,对CIGS薄膜太阳能电池的吸光层和缓冲层材料进行了系统地理论计算研究,主要结果如下：
1)采用第一性原理计算的方法研究了S掺杂对CuInSe2光电性质的影响。计算结果表明,CuIn(Se1-xSx)2的晶格参数随S浓度x呈现线性变化：a(x)=-0.2828x+5.8786A, c(x)=-0.5692x+11.834A. CuIn(Se1-xSx)2的复介电函数、折射指数、消光系数和吸收系数随S的加入变化不大。当光子能量在4-6eV之间时,随着S浓度的降低,介电函数的虚部红移。当x从0增加到1时,CuIn(Se1-xSx)2的静介电常数从7减小到5,光学带隙从1.07eV增加到1.384eV。
2)采用器件模拟方法研究了缺陷态对理想CIGS薄膜太阳能电池器件宏观性能的影响。重点研究了缺陷态在带隙中出现的位置以及密度连续变化时,电池的开路电压、短路电流、填充因子和光电转换效率等四项性能指标的变化情况。结果发现：缺陷态总是不利于CIGS太阳能电池的综合性能,它减小开路电压,降低短路电流。但是,当CIGS中缺陷态密度小于1014cm-3时或CdS中小于1018cm-3时,缺陷态的不利影响则很小。当缺陷态位于带隙中央时,危害更大。此外,还研究了温度效应、吸收层和缓冲层材料的厚度效应,发现工作温度在170K时CIGS太阳能电池具有最佳的综合性能,而2μmm厚的CIGS吸光层就足以使电池表现出优异的性能。
3)从光电性质的角度系统探究以Zn取代缓冲层CdS中剧毒元素Cd的可能性与可行性,采用第一性原理计算方法,研究了闪锌矿Cd1-xZnxS化合物的晶体结构和光电性质。计算了x=0、0.25、0.50、0.75、1.0下的晶体结构、光学性质(反射率、吸收系数、折射指数、介电函数)和电学性质(能带结构、电子态密度等)。随着掺杂浓度x的增加,晶格常数从最先的5.91A减小到后来的5.409A；随着掺杂浓度x的增加,Cd1-xZnxS化合物-直为直接宽禁带半导体,并且带隙宽度在逐渐增大,即从1.15eV增加到2.22eV。
4)采用原子模拟技术(基于晶格动力学方法和玻恩核-壳经典势参数模型),系统研究了闪锌矿结构Cd1-xZnxS (x=0,0.25,0.5,0.75)在不同温度和压力下的晶格结构、力学和热学性质。计算了不同Zn掺杂浓度时的弹性模量、声子态密度、热容、热膨胀系数、格林艾森常数和德拜温度。结果表明：Cd1-xZnxS的晶格常数随掺杂浓度x的递增单调递减。随温度升高,无论是定容热容还是热膨胀系数都逐渐增大并趋于饱和；在某一温度时,二者都随Zn掺杂浓度的增加而略有增加。随掺杂浓度x从0增大到1,0K温度时,Cd1-xZnxS的格林艾森常数从0.78增加到0.94,而德拜温度最小值从约197K增大到约203K。一些实验或模拟结果与我们的数据相符。期望系统的原子模拟研究结果将有助于理解该材料的成分-性能相关性,同时也有助于设计CuInSe2太阳能薄膜电池具有合适热匹配的窗口层材料。同时,我们还简要计算了Ga掺杂CuInSe2的热学性质。
5)研究了纤锌矿ZnO1-xSx化合物的晶体结构和光电性质。计算了ZnO1-xSx在掺杂浓度分别为x=0、0.25、0.50、0.75、1.0下的晶体结构、光学性质(反射率、吸收系数、折射指数、介电函数)和电学性质(能带结构、电子态密度等)；获得掺杂浓度对ZnO1-xSx晶体结构、光学性质和电学性质的影响规律。ZnO中一定浓度的硫掺杂,导致带隙宽度变窄,而晶格常数随掺杂基本呈线性变化。就目前制备铜铟镓硒(CIGS)薄膜太阳能电池普遍使用CdS缓冲层而言,ZnO1-xSx具有与CdS类似的电子结构,但光学特性上高频特性有明显改善。
Solar energy is a renewable clean energy, which is inexhaustible without pollution to the environment and has attractive prospects. CuInGaSe2(CIGS) thin film solar cell material is a kind of ideal solar photoelectric materials. It is expected that CIGS solar cells will occupy more than40%share of the photovoltaic industry in2018. However, the main factors hindering CIGS thin film solar cell usage is the application of mostly toxic elements Cd and rare-precious elements In, Ga and Se. The main purposes of this thesis are to reduce the usage of toxic and rare-precious elements, to find their alternatives, and to improve the photovoltaic properties of CIGS solar cells.
In this thesis, we used the first principle calculation, atomic simulatin and divice simulation to systemically investigate absorption layer materials and buffer layer materials of CIGS thin film solar cells. The main results are as follows.
1) We studied the optical properties of S-doped CuInSe2using the first principle method within HSE06exchange-correlation functional. The lattice constant of CuIn(SxSe1_x)2vary linearly with the composition x as:a(x)=-0.2828*+5.8786A, c(x)=-0.5692x+11.834A. The complex dielectric functions, the refractive indices n, the extinction coefficients k and the absorption coefficient a(co) of S-doped CuInSe2vary very slightly. When the photon energy is less than4eV and larger than6eV, the imaginary part moves to the infrared region with the decrease of sulphur concentration. As x increases from0to1, the static dielectric constant of CuIn(SASe1-x)2decreases from7to5, the optical band gap increases from1.07eV to1.384eV.
2) Device modeling had been theoretically carried out to investigate the effects of defect states on the performance of ideal CIGS thin film solar cells. The variety of defect states (location in the band gap and densities) in absorption layer CIGS and that in buffer layer CdS are examined. The performance parameters:open-circuit voltage, short-circuit current, fill-factor and photoelectric conversion efficiency for different defect states were quantitatively analyzed. We found that defect states always do harm to the performance of CIGS solar cells, but when defect state density is less than1014cm-3in CIGS or that is less than1018cm-3in CdS, defects states have little effects on the performances. When defect states are located in the middle of the band gap, they are more harmful. The effects of temperature and thickness are also considered. We found that CIGS solar cells have the optimal performance at about170K and that2um of CIGS is enough for solar light absorption.
3) We studied the Cd1-xZnxS sphalerite crystal structure and optical properties. We calculated electronic and optical properties of Cd1-xZnxS at the doping concentration x=0,0.25,0.50,0.75,1.0. Optical properties (reflectivity, absorption coefficient, refractive index, dielectric function) and the electrical properties (band structure, electron density, etc.) are obtained including Zn-doing effects on the crystal structure. With the increase of doping concentration x, the lattice parameter reduces from5.91A to5.409A; as a direct wide band gap semiconductor, its band gap increased from1.15eV to2.22eV.
4) Classical atomistic simulations based on lattice dynamics theory and Born core-shell model were performed to systematically study the crystal structure and thermal properties of Cd1-xZnxS (x=0,0.25,0.5,0.75and1). We calculated thermal properties such as the coefficient of thermal expansion, Gruneisen parameter, phonon density of states, specific heat, and Debye temperature at different temperatures and for different Zn-doping concentrations. It is found that the lattice constant decreases as Zn-doping concentration increases. Both the specific heat of constant volume and the coefficient of thermal expansion of Cd1-xZnxS increase and saturate as the temperature increases, and they also slightly inrease with the increasing of Zn-doping concentrations. With x increases from0to1, Gruneisen parameter inreases from0.78to0.94at0K, and the minimum of Debye temperature increases from197K to203K at70K. Some simulation results correspond with experimental data, and we anticipate our results will be helpful to select the base on which Cd1-xZnxS materials are prepared. We also calculated the thermal properties of Ga-dope CuInSe2.
5) We studied the ZnO1-xSx sphalerite crystal structure and optical properties. We calculated the crystal structure, optical properties (reflectivity, absorption coefficient, refractive index, dielectric function) and the electrical Properties (band structure, electron density, etc.) of ZnO1_xSx (x=0,0.25,0.50,0.75,1.0). The impact of S doping concentration in ZnO1-xSx on the crystal structure, optical properties and electrical properties were obtained. It is shown that the zinc blend type compounds CdS and ZnO1-xSx are both direct band gap materials; the lattice constants increase with the quantity of S doping ZnO, the ZnO1-xSx has a wider band gap than CdS and can be expected to provide a high quality buffer layer for high efficiency (CIGSe) solar cells.
本文主要采用第一性原理计算、原子模拟和器件模拟等手段,对CIGS薄膜太阳能电池的吸光层和缓冲层材料进行了系统地理论计算研究,主要结果如下：
1)采用第一性原理计算的方法研究了S掺杂对CuInSe2光电性质的影响。计算结果表明,CuIn(Se1-xSx)2的晶格参数随S浓度x呈现线性变化：a(x)=-0.2828x+5.8786A, c(x)=-0.5692x+11.834A. CuIn(Se1-xSx)2的复介电函数、折射指数、消光系数和吸收系数随S的加入变化不大。当光子能量在4-6eV之间时,随着S浓度的降低,介电函数的虚部红移。当x从0增加到1时,CuIn(Se1-xSx)2的静介电常数从7减小到5,光学带隙从1.07eV增加到1.384eV。
2)采用器件模拟方法研究了缺陷态对理想CIGS薄膜太阳能电池器件宏观性能的影响。重点研究了缺陷态在带隙中出现的位置以及密度连续变化时,电池的开路电压、短路电流、填充因子和光电转换效率等四项性能指标的变化情况。结果发现：缺陷态总是不利于CIGS太阳能电池的综合性能,它减小开路电压,降低短路电流。但是,当CIGS中缺陷态密度小于1014cm-3时或CdS中小于1018cm-3时,缺陷态的不利影响则很小。当缺陷态位于带隙中央时,危害更大。此外,还研究了温度效应、吸收层和缓冲层材料的厚度效应,发现工作温度在170K时CIGS太阳能电池具有最佳的综合性能,而2μmm厚的CIGS吸光层就足以使电池表现出优异的性能。
3)从光电性质的角度系统探究以Zn取代缓冲层CdS中剧毒元素Cd的可能性与可行性,采用第一性原理计算方法,研究了闪锌矿Cd1-xZnxS化合物的晶体结构和光电性质。计算了x=0、0.25、0.50、0.75、1.0下的晶体结构、光学性质(反射率、吸收系数、折射指数、介电函数)和电学性质(能带结构、电子态密度等)。随着掺杂浓度x的增加,晶格常数从最先的5.91A减小到后来的5.409A；随着掺杂浓度x的增加,Cd1-xZnxS化合物-直为直接宽禁带半导体,并且带隙宽度在逐渐增大,即从1.15eV增加到2.22eV。
4)采用原子模拟技术(基于晶格动力学方法和玻恩核-壳经典势参数模型),系统研究了闪锌矿结构Cd1-xZnxS (x=0,0.25,0.5,0.75)在不同温度和压力下的晶格结构、力学和热学性质。计算了不同Zn掺杂浓度时的弹性模量、声子态密度、热容、热膨胀系数、格林艾森常数和德拜温度。结果表明：Cd1-xZnxS的晶格常数随掺杂浓度x的递增单调递减。随温度升高,无论是定容热容还是热膨胀系数都逐渐增大并趋于饱和；在某一温度时,二者都随Zn掺杂浓度的增加而略有增加。随掺杂浓度x从0增大到1,0K温度时,Cd1-xZnxS的格林艾森常数从0.78增加到0.94,而德拜温度最小值从约197K增大到约203K。一些实验或模拟结果与我们的数据相符。期望系统的原子模拟研究结果将有助于理解该材料的成分-性能相关性,同时也有助于设计CuInSe2太阳能薄膜电池具有合适热匹配的窗口层材料。同时,我们还简要计算了Ga掺杂CuInSe2的热学性质。
5)研究了纤锌矿ZnO1-xSx化合物的晶体结构和光电性质。计算了ZnO1-xSx在掺杂浓度分别为x=0、0.25、0.50、0.75、1.0下的晶体结构、光学性质(反射率、吸收系数、折射指数、介电函数)和电学性质(能带结构、电子态密度等)；获得掺杂浓度对ZnO1-xSx晶体结构、光学性质和电学性质的影响规律。ZnO中一定浓度的硫掺杂,导致带隙宽度变窄,而晶格常数随掺杂基本呈线性变化。就目前制备铜铟镓硒(CIGS)薄膜太阳能电池普遍使用CdS缓冲层而言,ZnO1-xSx具有与CdS类似的电子结构,但光学特性上高频特性有明显改善。
Solar energy is a renewable clean energy, which is inexhaustible without pollution to the environment and has attractive prospects. CuInGaSe2(CIGS) thin film solar cell material is a kind of ideal solar photoelectric materials. It is expected that CIGS solar cells will occupy more than40%share of the photovoltaic industry in2018. However, the main factors hindering CIGS thin film solar cell usage is the application of mostly toxic elements Cd and rare-precious elements In, Ga and Se. The main purposes of this thesis are to reduce the usage of toxic and rare-precious elements, to find their alternatives, and to improve the photovoltaic properties of CIGS solar cells.
In this thesis, we used the first principle calculation, atomic simulatin and divice simulation to systemically investigate absorption layer materials and buffer layer materials of CIGS thin film solar cells. The main results are as follows.
1) We studied the optical properties of S-doped CuInSe2using the first principle method within HSE06exchange-correlation functional. The lattice constant of CuIn(SxSe1_x)2vary linearly with the composition x as:a(x)=-0.2828*+5.8786A, c(x)=-0.5692x+11.834A. The complex dielectric functions, the refractive indices n, the extinction coefficients k and the absorption coefficient a(co) of S-doped CuInSe2vary very slightly. When the photon energy is less than4eV and larger than6eV, the imaginary part moves to the infrared region with the decrease of sulphur concentration. As x increases from0to1, the static dielectric constant of CuIn(SASe1-x)2decreases from7to5, the optical band gap increases from1.07eV to1.384eV.
2) Device modeling had been theoretically carried out to investigate the effects of defect states on the performance of ideal CIGS thin film solar cells. The variety of defect states (location in the band gap and densities) in absorption layer CIGS and that in buffer layer CdS are examined. The performance parameters:open-circuit voltage, short-circuit current, fill-factor and photoelectric conversion efficiency for different defect states were quantitatively analyzed. We found that defect states always do harm to the performance of CIGS solar cells, but when defect state density is less than1014cm-3in CIGS or that is less than1018cm-3in CdS, defects states have little effects on the performances. When defect states are located in the middle of the band gap, they are more harmful. The effects of temperature and thickness are also considered. We found that CIGS solar cells have the optimal performance at about170K and that2um of CIGS is enough for solar light absorption.
3) We studied the Cd1-xZnxS sphalerite crystal structure and optical properties. We calculated electronic and optical properties of Cd1-xZnxS at the doping concentration x=0,0.25,0.50,0.75,1.0. Optical properties (reflectivity, absorption coefficient, refractive index, dielectric function) and the electrical properties (band structure, electron density, etc.) are obtained including Zn-doing effects on the crystal structure. With the increase of doping concentration x, the lattice parameter reduces from5.91A to5.409A; as a direct wide band gap semiconductor, its band gap increased from1.15eV to2.22eV.
4) Classical atomistic simulations based on lattice dynamics theory and Born core-shell model were performed to systematically study the crystal structure and thermal properties of Cd1-xZnxS (x=0,0.25,0.5,0.75and1). We calculated thermal properties such as the coefficient of thermal expansion, Gruneisen parameter, phonon density of states, specific heat, and Debye temperature at different temperatures and for different Zn-doping concentrations. It is found that the lattice constant decreases as Zn-doping concentration increases. Both the specific heat of constant volume and the coefficient of thermal expansion of Cd1-xZnxS increase and saturate as the temperature increases, and they also slightly inrease with the increasing of Zn-doping concentrations. With x increases from0to1, Gruneisen parameter inreases from0.78to0.94at0K, and the minimum of Debye temperature increases from197K to203K at70K. Some simulation results correspond with experimental data, and we anticipate our results will be helpful to select the base on which Cd1-xZnxS materials are prepared. We also calculated the thermal properties of Ga-dope CuInSe2.
5) We studied the ZnO1-xSx sphalerite crystal structure and optical properties. We calculated the crystal structure, optical properties (reflectivity, absorption coefficient, refractive index, dielectric function) and the electrical Properties (band structure, electron density, etc.) of ZnO1_xSx (x=0,0.25,0.50,0.75,1.0). The impact of S doping concentration in ZnO1-xSx on the crystal structure, optical properties and electrical properties were obtained. It is shown that the zinc blend type compounds CdS and ZnO1-xSx are both direct band gap materials; the lattice constants increase with the quantity of S doping ZnO, the ZnO1-xSx has a wider band gap than CdS and can be expected to provide a high quality buffer layer for high efficiency (CIGSe) solar cells.
引文
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