Top cell design and optimization of all-chalcopyrite CuGaSe<sub>2</sub>/CuInSe<sub>2</sub> two-terminal tandem solar cells

Zhong Jian-Cheng; Zhang Xiao-Tian; Lin Chang-Qing; Xue Yang; Tang Huan; Huang Dan

doi:10.7498/aps.73.20240187

Abstract

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 (J_sc) 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 (J_sc) shows that the open-circuit voltage (V_oc) 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.

Keywords:

Authors and contacts

1.
School of Physical Science and Technology, Guangxi University, Nanning 530004, China
2.
Guangxi Key Laboratory of Precision Navigation Technology and Application, Guilin University of Electronic Technology, Guilin 541004, China

Corresponding author: Huang Dan, danhuang@gxu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61964002), the Natural Science Foundation of Guangxi Province,China (Grant No. ZY23055002), and the Opening Project of Guangxi Key Laboratory of Precision Navigation Technology and Application, China (Grant No. DH202316).

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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

Figure 1. Crystal structure and atomic positions of CuGaSe₂ and CuInSe₂ with the space group $I{\bar 4} 2d $.

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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

Figure 2. (a) Initial top cell configuration; (b) bottom cell configuration; (c) energy band alignment of all materials.

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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

Figure 3. (a) Band structure of CuGaSe₂; (b) total state density of CuGaSe₂ and partial state density of Cu, Ga and Se atom, respectively.

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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

Figure 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.

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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

Figure 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.

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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) V_oc; (b) J_sc; (c) FF; (d) PCE

Figure 6. Influences of single-junction CuGaSe₂ solar cells under different chemical potential growth points and growth temperatures: (a) V_oc; (b) J_sc; (c) FF; (d) PCE.

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图 7 单结CuGaSe₂太阳能电池效率随吸收层变化趋势

Figure 7. PCE of single-junction CuGaSe₂ as a function of thickness.

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图 8 模拟不同ETL (CdS, TiO₂, SnO₂和ZnSe)对CuGaSe₂太阳能电池的影响　(a) V_oc; (b) J_sc; (c) FF; (d) PCE

Figure 8. Influences of CuGaSe₂ solar cell by different ETL (CdS, TiO₂, SnO₂ and ZnSe): (a) V_oc; (b) J_sc; (c) FF; (d) PCE.

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图 9 最终优化后的2T单片叠层太阳能电池结构

Figure 9. Final optimized configuration of the 2T monolithic tandem solar cell.

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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 E_t 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 2 界面缺陷的输入参数

Table 2. Input parameters for interface defects.

参数	CuGaSe₂/CdS^[62–64]	CuInSe₂/CdS^[65]
缺陷类型	中性	中性
电子俘获截面/(10^–18 cm²)	8.1	1.0
空穴俘获截面/(10^–18 cm²)	8.1	1.0
能量分布	单一	单一
缺陷能级 E_t 的参考	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	0.2	0.2
缺陷浓度/(10^–14 cm^–3)	10	1

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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 E_t 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: m_e)

Table 4. Effective masses of electrons and holes in CuGaSe₂ from this work and Ref. [74] (unit: m_e).

有效质量		本工作	文献[74]
电子	m^_100, m^₀₁₀	0.15	0.10
电子	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
空穴	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.

电池	性能参数	本工作(SCAPS-1D模拟)	实验值^[34]	模拟数据与实验值的差异/%	实验值^[93]	模拟数据与实验值的差异/%
CuInSe₂	V_oc/V	0.61	0.61	0	0.60	1.67
	J_sc/(mA⋅cm^–2)	41.98	42.30	–0.76	39.70	5.74
	FF/%	77.54	74.60	3.94	72.90	6.36
	PCE/%	19.90	19.20	3.65	17.30	15.03

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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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Top cell design and optimization of all-chalcopyrite CuGaSe₂/CuInSe₂ two-terminal tandem solar cells

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Top cell design and optimization of all-chalcopyrite CuGaSe2/CuInSe2 two-terminal tandem solar cells

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Top cell design and optimization of all-chalcopyrite CuGaSe₂/CuInSe₂ two-terminal tandem solar cells