Theoretical and computational study on defects of solar cell materials

Yin Yuan; Li Ling; Yin Wan-Jian

doi:10.7498/aps.69.20200656

Abstract

Defect control of semiconductors is critical to the photoelectric conversion efficiency of solar cells, because the defect and doping directly determine the carrier distribution, concentration, charge transfer and non-radiative recombination of photogenerated carriers. The defect types, structures and properties are complicated in the real semiconductors, which makes experimental characterization difficult, especially for the point defects. In this review, we firstly introduce the approaches of defect calculation based on the first-principles calculations, and take a series of typical solar cell materials for example, including CdTe, Cu(In/Ga)Se₂, Cu₂ZnSnS(Se)₄ and CH₃NH₃PbI₃. The elucidating of computations is also conducible to understanding and controlling the defect properties of solar cell materials in practical ways. The comparative study of these solar cell materials indicates that their efficiency bottlenecks are closely related to their defect properties. Unlike the traditional four-coordination semiconductor, the unique “defect tolerance” characteristic shown in the six-coordination perovskite materials enables the battery to have a high photoelectric conversion efficiency even when it is prepared not under harsh experimental conditions. Based on the first principles, the defect calculation plays an increasingly important role in understanding the material properties of solar cells and the bottleneck of device efficiency. At present, the calculation of defects based on the first principle mainly focuses on the formation energy and transition energy levels of defects. However, there is still a lack of researches on the dynamic behavior of carriers, especially on the non-radiative recombination of carriers, which directly affects the photoelectric conversion efficiency. Recently, with the improvement of computing power and the development of algorithms, it is possible to quantitatively calculate the electron-ion interaction, then quantitatively calculate the carriers captured by defect state. These methods have been used to study the defects of solar cells, especially perovskite solar cells. In this direction, how to combine these theoretical calculation results with experimental results to provide a more in-depth understanding of experimental results and further guide experiments in improving the efficiency of solar cells is worthy of further in-depth research.

Keywords:

Authors and contacts

1.
Institute for Energy and Materials Innovation, Soochow University, Suzhou 215006, China
2.
Institute of Physics & Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721013, China

Corresponding author: Yin Wan-Jian, wjyin@suda.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11674237, 11974257, 51902005) and Young Talent Fund of University Association for Science and Technology in Shaanxi Province of China (Grant No. 20180507)

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图 1 中性氧空位的(a)浅能级和(b)深能级缺陷态示意图, 图中虚线表示超胞计算中所采用的特殊k点^[10]

Figure 1. Schematic diagram of shallow (a) and deep (b) level defect states of neutral oxygen vacancy. The dotted lines in the figure represent the special k points used in supercell computation^[10]

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图 2 采用HSE06计算V_Cd在不同价态下的形成能随费米能级的变化趋势及结构对称性^[31]

Figure 2. Formation energy of V_Cd, calculated with HSE06, at different valence states with the variation of Fermi energy levels and the structural symmetry^[31].

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图 3 HSE06计算CdTe本征缺陷的形成能和电荷转变能级^[32]

Figure 3. Formation energy and charge transition levels of CdTe eigendefects calculated with HSE06^[32]

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图 4 CdTe的费米能级、载流子密度以及缺陷浓度随温度和化学势的变化^[37]

Figure 4. Variations of the Fermi level, carrier density, and defect concentration of CdTe with temperature and chemical potential^[37].

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图 5 P_Te和As_Te分别在富Cd (a)和富Te (b)条件下的形成能随费米能级变化趋势; (c)形成AX中心时晶格的扭转情况^[31]

Figure 5. The formation energies of P_Te and As_Te under rich Cd (a) and rich Te (b) conditions with the Fermi energy levels; (c) the lattice torsion when AX center is formed^[31].

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图 6 Na掺入CdTe中形成的相关缺陷的形成能在富Cd和富Te条件下随费米能级的变化趋势^[31]

Figure 6. The formation of related defects formed by Na incorporation into CdTe vs. the Fermi energy level under the conditions of rich Cd and rich Te^[31].

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图 7 CdTe中常见的两种晶界　(a) $ \sum 3\left(111\right) $; (b) Te为中心的$ \sum 3\left(112\right) $^[64]

Figure 7. Two common grain boundaries in CdTe: (a) $ \sum 3\left(111\right) $; (b) $ \sum 3\left(112\right) $ centered on Te^[64]

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图 8 CuInSe₂的本征缺陷形成能随费米能级的变化趋势^[77]

Figure 8. The intrinsic defect formation energy of CuInSe₂ with the Fermi energy level^[77].

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图 9 CuInSe₂本征缺陷的转变能级^[77]

Figure 9. The transition level of the intrinsic defect of CuInSe₂^[77].

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图 10 CuInSe₂和CuGaSe₂中本征缺陷的形成能随费米能级的变化

Figure 10. The formation energy of intrinsic defects in CuInSe₂ and CuGaSe₂ vs. the Fermi energy level.

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图 11 CuIn_1–_xGa_xSe₂的光电转换效率和开路电压随带隙值变化趋势

Figure 11. The photoelectric conversion efficiency and open circuit voltage of CuIn_1–_xGa_xSe₂ vs. the bandgap value^[80].

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图 12 CuInSe₂的$ \sum 3\left(114\right) $晶界　(a)超胞结构; (b)晶界处的局域原子结构; (c)晶界处的态密度、能带结构和差分电荷密度; (d)晶界处错键形成缺陷带的过程^[91]

Figure 12. $ \sum 3\left(114\right) $ of CuInSe₂ grain boundary: (a) Supercell structure; (b) local atomic structures at grain boundaries; (c) state density, energy band structure and differential charge density at the grain boundary; (d) the process of forming a defect band by a wrong bond at the grain boundary^[91].

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图 13 CZTS在$ {\mu }_{\rm{Cu}}=0 $和$ {\mu }_{\rm{Cu}}=\rm{-0.55}\;\rm{eV} $平面内的化学势范围^[111]

Figure 13. The chemical potential range of CZTS in the plane $ {\mu }_{\rm{Cu}}=0 $ and ${\mu }_{\rm{Cu}}=\rm{-0.55}\;\rm{eV}$^[111].

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图 14 CZTS本征缺陷在化学势不同点A, B, C, D, E, F和G点的形成能^[111]

Figure 14. The formation energy of CZTS intrinsic defect at chemical potential points A, B, C, D, E, F and G^[111].

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图 15 CZTS和CZTSe本征缺陷的形成能在A点化学势条件下随费米能级的变化^[110]

Figure 15. The formation energy of CZTS and CZTSe intrinsic defects vs. the Fermi energy level at A^[110].

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图 16 CZTS和CZTSe本征缺陷的转变能级^[110]

Figure 16. The transition energy levels of CZTS and CZTSe intrinsic defects^[110].

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图 17 CZTS和CZTSe中复合缺陷对其带边的影响^[110]

Figure 17. The effect of composite defects in CZTS and CZTSe on the band edge^[110]

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图 18 CZTSe晶界处的错键和对应缺陷态^[126]

Figure 18. Wrong bond and the corresponding defect state at CZTSe grain boundary^[126].

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图 19 CH₃NH₃PbI₃的CBM和VBM差分电荷密度、能带结构和态密度^[11]

Figure 19. The CBM and VBM differential charge density, band structure and state density of CH₃NH₃PbI₃^[11].

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图 20 各类太阳能电池材料的跃迁机理^[127]

Figure 20. Transition mechanism of various solar cell mate-rials^[127].

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图 21 (a) CH₃NH₃PbI₃平衡生长时的化学势; (b)—(d) CH₃NH₃PbI₃的本征点缺陷形成能随化学势的变化^[11]

Figure 21. (a) The chemical potential of CH₃NH₃PbI₃ at equilibrium growth; (b)—(d) the defect formation energy at the intrinsic point of CH₃NH₃PbI₃ vs. the chemical potential^[11].

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图 22 CH₃NH₃PbI₃本征点缺陷的转变能级^[11]

Figure 22. The transition energy level of the eigenpoint defect of CH₃NH₃PbI₃^[11].

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图 23 (a) 本征缺陷V_I^–中的Pb二聚体; (b) 本征缺陷I_MA⁰中的I三聚体^[144]

Figure 23. (a) Pb dimer in intrinsic defect V_I^–; (b) I trimer in I_MA⁰ of the intrinsic defect^[144].

DownLoad: Full-Size Img PowerPoint

图 24 (a) 非二聚体的局部结构示意图; (b) V_I的二聚体结构示意图; (c) CH₃NH₃PbI₃中DX中心缺陷能级的形成机制

Figure 24. The partial structure diagrams of non-dimer (a) and the dimer structure diagrams of V_I (b); (c) formation mecha-nism of DX central defect energy level in CH₃NH₃PbI₃.

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