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近年来单结太阳能电池的光电转换效率逐步提高, 但其最高效率受到Shockley-Queisser (SQ)极限的限制. 为了超越SQ极限, 学者们提出了叠层太阳能电池. 本工作结合第一性原理计算和SCAPS-1D器件模拟对黄铜矿化合物CuGaSe2/CuInSe2叠层太阳能电池进行了系统的理论研究. 首先通过第一性原理计算获取了CuGaSe2 (CGS)的微观电子结构、缺陷特性及对应的宏观性能参数, 作为后续器件模拟CGS太阳能电池的输入参数. 随后采用SCAPS-1D软件分别对单结CGS与CuInSe2 (CIS)太阳能电池进行了仿真模拟. 单结CIS太阳能电池的模拟结果与实验值具有良好的一致性. 对单结CGS电池而言, 在短路电流(Jsc)最高的生长环境下进一步模拟发现, 将电子传输层(ETL)换为ZnSe后可提高CGS太阳能电池的开路电压(Voc)和PCE. 最后, 将优化后的CGS与CIS太阳能电池进行了两端(2T)单片串联的器件模拟, 结果显示在生长环境为富Cu、富Ga、贫Se, 生长温度为700 K时, 2T单片CGS/CIS叠层太阳能电池的PCE最高为28.91%, 高于当前最高的单结太阳能电池效率, 展现出良好的应用前景.
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关键词:
- 第一性原理计算 /
- SCAPS-1D /
- p型吸收层材料CuGaSe2 /
- 叠层太阳能电池
Solar cells have attracted much attention, for they can convert solar energy directly into electric energy, and have been widely utilized in manufacturing industry and people’s daily life. Although the power conversion efficiency (PCE) of single-junction solar cells has gradually improved in recent years, its maximum efficiency is still limited by the Shockley-Queisser (SQ) limit of single-junction solar cells. To exceed the SQ limit and further obtain high-efficiency solar cells, the concept of tandem solar cells has been proposed. In this work, the chalcopyrite CuGaSe2/CuInSe2 tandem solar cells are studied systematically in theory by combining first-principle calculations and SCAPS-1D device simulations. Firstly, the electronic structure, defect properties and corresponding macroscopic performance parameters of CuGaSe2 (CGS) are obtained by first-principles calculations, and are used as input parameters for subsequent device simulations of CGS solar cells. Then, the single-junction CGS and CuInSe2 (CIS) solar cells are simulated by using SCAPS-1D software, respectively. The simulation results for the single junction CIS solar cells are in good agreement with the experimental values. For single-junction CGS cells, the device simulations reveal that the CGS single-junction solar cells have the highest short-circuit current (Jsc) and PCE under the Cu-rich, Ga-rich and Se-poor chemical growth condition. Further optimization in the growth environment with the highest short circuit current (Jsc) shows that the open-circuit voltage (Voc) and PCE of CGS solar cells can be improved by replacing the electron transport layer (ETL) with ZnSe. Finally, after the optimized CGS and CIS solar cells are connected in series with two-terminal (2T) monolithic tandem solar cell, the device simulation results show that under the growth temperature of 700 K and the growth environment of Cu-rich, Ga-rich, and Se-poor, with ZnSe serving as the ETL, the CGS thickness of 2000 nm and the CIS thickness of 1336 nm, the PCE of 2T monolithic CGS/CIS tandem solar cell can reach 28.91%, which is higher than the ever-recorded efficiency of the current single-junction solar cells, and shows that this solar cell has a good application prospect.[1] Burschka J, Pellet N, Moon S J, Humphry-Baker R, Gao P, Nazeeruddin M K, Grätzel M 2013 Nature 499 316
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图 1 空间群为$I{\bar 4} 2d$的CuGaSe2和CuInSe2的晶体结构和原子位置
Fig. 1. Crystal structure and atomic positions of CuGaSe2 and CuInSe2 with the space group $I{\bar 4} 2d $.
图 2 (a)初始顶部电池构型; (b)底部电池构型; (c)所涉及材料的能带排列图
Fig. 2. (a) Initial top cell configuration; (b) bottom cell configuration; (c) energy band alignment of all materials.
图 3 (a) CuGaSe2能带结构; (b) CuGaSe2总态密度和Cu, Ga和Se的分波态密度
Fig. 3. (a) Band structure of CuGaSe2; (b) total state density of CuGaSe2 and partial state density of Cu, Ga and Se atom, respectively.
图 4 (a) 形成稳定CuGaSe2所允许的相对化学势范围(灰色区域), A—G点分别代表7个不同化学势极限条件; (b)—(h)不同化学势条件下CuGaSe2中各本征缺陷的形成能
Fig. 4. (a) Allowable relative chemical potential range (gray area) for a stable CuGaSe2, and the A—G points represent seven different relative chemical potential conditions; (b)—(h) formation energies of intrinsic defects in CuGaSe2 under different relative chemical potential conditions.
图 5 (a)—(g) CuGaSe2在A—G点的主要缺陷浓度; (h) CuGaSe2在A—G点的空穴浓度, 计算的空穴浓度所设定的工作温度为300 K
Fig. 5. (a)–(g) Defect concentration of major defects in CuGaSe2 at A–G point; (h) hole concentrations in CuGaSe2 at A–G point, and the operating temperature for the calculations on hole concentration is set as 300 K.
图 6 模拟不同化学势生长点和生长温度对单结CuGaSe2太阳能电池的影响 (a) Voc; (b) Jsc; (c) FF; (d) PCE
Fig. 6. Influences of single-junction CuGaSe2 solar cells under different chemical potential growth points and growth temperatures: (a) Voc; (b) Jsc; (c) FF; (d) PCE.
图 7 单结CuGaSe2太阳能电池效率随吸收层变化趋势
Fig. 7. PCE of single-junction CuGaSe2 as a function of thickness.
图 8 模拟不同ETL (CdS, TiO2, SnO2和ZnSe)对CuGaSe2太阳能电池的影响 (a) Voc; (b) Jsc; (c) FF; (d) PCE
Fig. 8. Influences of CuGaSe2 solar cell by different ETL (CdS, TiO2, SnO2 and ZnSe): (a) Voc; (b) Jsc; (c) FF; (d) PCE.
图 9 最终优化后的2T单片叠层太阳能电池结构
Fig. 9. Final optimized configuration of the 2T monolithic tandem solar cell.
表 1 用于模拟初始单结CGS和CIS太阳能电池各材料的输入参数. 输入参数取自参考文献以及第一性原理计算值(用加粗的黑体标注)
Table 1. Input parameters for each material in the initial single-junction CGS and CIS device simulations. Parameters are obtained from references and first principles calculations (highlighted in bold).
参数 CuInSe2[55] CuGaSe2[56–58] CdS[56,59] ZnO[56,60] Al:ZnO[61] 厚度/nm 3000 2000 50 70 200 带隙/eV 1.04 1.70 2.40 3.30 3.30 电子亲和能/eV 4.5 3.9 4.2 4.6 4.6 介电常数 13.6 10.6 10.0 9.0 9.0 导带有效态密度/(1018 cm–3) 2.20 1.31 2.20 2.20 2.20 价带有效态密度/(1018 cm–3) 18.00 9.14 18.00 18.00 18.00 电子迁移率/(cm·V–1·s–1) 10 100 100 100 100 空穴迁移率/(cm·V–1·s–1) 10 25 25 25 25 施主浓度/(1017 cm–3) 0 0 1 10 1000 受主浓度/(1016 cm–3) 2 变量 0 0 0 缺陷类型 中性 变量 中性 中性 单受主(–/0) 电子俘获截面/(10–17 cm2) 10000 1 1 100 100 空穴俘获截面/(10–15 cm2) 1 1 1000 1000 1 能量分布 单一 单一 单一 单一 单一 缺陷能级 Et 的参考 高于最高价带能级 高于最高价带能级 高于最高价带能级 高于最高价带能级 高于最高价带能级 相对于参考能级的能量/eV 0.6 变量 0.6 0.6 0.6 缺陷浓度/(1015 cm–3) 1 变量 100 100 10 
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表 3 各种ETL的输入参数
Table 3. Input parameters for various ETLs.
参数 TiO2[66–68] SnO2[49,69,70] ZnSe[67,71,72] 厚度/nm 30 50 50 带隙/eV 3.20 3.60 2.67 电子亲和能/eV 3.90 4.00 4.09 介电常数 9.0 9.0 8.6 导带有效态密度/(1017 cm–3) 10000 2.2 22 价带有效态密度/(1017 cm–3) 2000 2.2 180 电子迁移率/(cm·V–1·s–1) 20 200 400 空穴迁移率/(cm·V–1·s–1) 10 80 110 施主浓度/(1019 cm–3) 1 1 1 受主浓度/cm–3 0 0 0 缺陷类型 中性 中性 中性 电子俘获截面/(10–15 cm2) 1 1 1 空穴俘获截面/(10–15 cm2) 1 1 1 能量分布 单一 单一 单一 缺陷能级 Et 的参考 高于最高价带能级 高于最高价带能级 高于最高价带能级 相对于参考能级的能量/eV 0.6 0.6 0.6 缺陷浓度/(1015 cm–3) 1 1 1
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表 4 本工作计算获得及文献[74]报道的CuGaSe2电子和空穴的有效质量(单位: me)
Table 4. Effective masses of electrons and holes in CuGaSe2 from this work and Ref. [74] (unit: me).
有效质量 本工作 文献[74] 电子 m*100, m*010 0.15 0.10 m*001 0.13 0.09 电子平均有效质量 0.14 0.09 空穴 m*100, m*010 0.62 0.77 m*001 0.15 0.10 空穴平均有效质量 0.51 0.63
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表 5 CuInSe2电池性能参数模拟值和实验值[34,93]及它们之间的百分比差异
Table 5. Simulated and experimental[34,93] performance parameters of CuInSe2 solar cell and the percentage difference between them.
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表 6 不同生长温度下电流匹配后CGS顶部电池(在AM 1.5G 1 sun光谱下照射)、CIS底部电池(透过CGS电池后的光谱下照射)及2T单片叠层器件的光伏性能参数
Table 6. Photovoltaic performance parameters of CGS top cell (irradiated at AM 1.5G 1 sun), CIS bottom cell (irradiated at the transmission spectrum after CGS cell) and 2T monolithic tandem solar cell after current matching at different growth temperatures
电池 厚度/nm 开路电压/V 短路电流
/(mA·cm–2)填充因子/% 光电转换效率/% A-600 K-CGS顶部电池 2000 1.06 20.58 85.63 18.63 CIS底部电池 1820 0.59 20.58 77.59 9.42 2T单片叠层太阳能电池 — 1.65 20.58 82.60 28.05 A-700 K-CGS顶部电池 2000 1.16 19.99 86.04 19.92 CIS底部电池 1336 0.58 19.99 76.68 8.99 2T单片叠层太阳能电池 — 1.74 19.99 83.12 28.91 A-800 K-CGS顶部电池 2000 1.22 19.39 86.40 20.35 CIS底部电池 1050 0.57 19.39 75.81 8.38 2T单片叠层太阳能电池 — 1.79 19.39 82.78 28.73 A-900 K-CGS顶部电池 2000 1.03 17.68 82.60 15.07 CIS底部电池 636 0.55 17.68 73.33 7.13 2T单片叠层太阳能电池 — 1.58 17.68 79.47 22.20
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