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First-Principles Simulations for CuInGaSe2 (CIGS) Solar Cells

  • Yu-Wen Cheng
  • Hong-Tao Xue
  • Fu-Ling TangEmail author
  • Jingbo Louise Liu
Chapter

Abstract

In this chapter, simulations for CuInGaSe2 (CIGS) solar cell materials are illustrated from the viewpoint of first-principles calculations. The solar cell materials under high pressure, upon doping, the atomistic distribution in solar cell materials, and the interface in solar cells were studied. Their lattice structure and mechanics, optical, and electrical properties were studied. Our purpose is to obtain quantitative atomic and electronic structure information in the battery material, and then to understand the relationship among composition, structure, and performance. This will help to design element composition and to determine the technical process parameters. Our study may provide theoretical guidance and help to reduce the usage of highly toxic and scarce elements, reduce battery manufacturing costs, and mitigate potential environmental pollution. In addition, interface states in CuInGaSe2 thin-film solar cell always do harm to its overall performance by reducing both open-circuit voltage and photoelectric conversion efficiency. In order to maximally weaken the negative impacts of interface states, we used the first-principles calculation to systematically study the local structures and electronic properties of the interfaces. The aim of these simulations was to deeply understand the relationship among the local structures of the interfaces, interface states, and CuInGaSe2 thin-film solar cell performances, and to reveal the micro-mechanism of photoelectric changes introduced by interface states. As theoretical guides, quantitative results at atomic scale will be helpful to design the chemical components of the cell’s materials and those at the interfaces, to modify the interface structures, to manipulate the interface properties, to take advantage of so-called interface engineering, and then to improve the cell’s performances.

Keywords

Solar cells First-principles calculation Band gap Density of states Electronic and optical properties Conversion efficiency 

Notes

Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (10964003, 11164014, and 11364025), the Petroleum Research Fund of the American Chemical Society (53827-UR10), and the Robert Welch Foundation (Departmental Grant, AC-0006).

The work in this chapter was performed in the Gansu Supercomputer Center. F.-L. Tang was financially supported by the Chinese Scholarship Council (201408625041). The authors thank the editors in allowing us to extend our previously published works as in the references.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Yu-Wen Cheng
    • 1
  • Hong-Tao Xue
    • 1
  • Fu-Ling Tang
    • 1
    • 2
    Email author
  • Jingbo Louise Liu
    • 3
    • 4
  1. 1.Department of Materials Science and EngineeringLanzhou University of TechnologyLanzhouChina
  2. 2.Department of ChemistryTexas A&M UniversityKingsvilleUSA
  3. 3.Department of ChemistryTexas A&M University-KingsvilleKingsvilleUSA
  4. 4.Department of ChemistryTexas A&M University (TAMU)College StationUSA

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