The article "Understanding Defects in Perovskite Solar Cells through Computation: Current Knowledge and Future Challenge" by Zhendong Guo et al. discusses the importance of understanding defect chemistry in lead halide perovskites (LHPs) for advancing the performance and commercialization of perovskite solar cells (PSCs). Despite the significant progress in PSC efficiency, intrinsic defects in LHPs, such as antisites, interstitials, and vacancies, continue to limit their efficiency and stability. The authors highlight the role of first-principles calculations in studying these defects, but acknowledge the challenges posed by the complex defect structure, strong anharmonicity, and soft lattice of LHPs. The paper reviews current computational studies on defects and identifies unsolved problems and future research directions. It emphasizes the need for advanced approaches to deeply understand defect nature and data-driven defect research to improve PSC performance. The authors also stress the importance of integrating theoretical studies with experimental investigations to provide useful insights for both scientific and industrial communities. Key topics covered include: 1. **Formation Energy**: The calculation of formation energy to assess defect formation difficulty. 2. **Single-Electron Level**: The impact of defect levels on carrier recombination. 3. **Thermodynamic Transition Level**: The role of transition levels in determining defect depth. 4. **Configuration Coordination Diagram**: Understanding photoexcitation processes. 5. **Defect Concentration**: Calculating equilibrium defect concentrations. 6. **Recombination Rate**: Analyzing carrier relaxation and recombination mechanisms. 7. **Defect Tolerance**: Exploring scenarios where deep defects are compensating or not effective recombination centers. 8. **Soft-Lattice Crystal**: The unique features of LHPs' soft lattice and its effects on defect properties. 9. **Extended Defects**: The impact of defects at grain boundaries, interfaces, and interphase boundaries. 10. **Defect-Triggered Phase Transition and Degradation**: Investigating how defects influence phase stability and degradation. The authors advocate for the use of high-throughput computing and machine learning to accelerate defect research, predict unknown defect properties, and guide experimental studies. They conclude by emphasizing the need for a comprehensive understanding of defects to overcome the remaining bottlenecks in PSC technology.The article "Understanding Defects in Perovskite Solar Cells through Computation: Current Knowledge and Future Challenge" by Zhendong Guo et al. discusses the importance of understanding defect chemistry in lead halide perovskites (LHPs) for advancing the performance and commercialization of perovskite solar cells (PSCs). Despite the significant progress in PSC efficiency, intrinsic defects in LHPs, such as antisites, interstitials, and vacancies, continue to limit their efficiency and stability. The authors highlight the role of first-principles calculations in studying these defects, but acknowledge the challenges posed by the complex defect structure, strong anharmonicity, and soft lattice of LHPs. The paper reviews current computational studies on defects and identifies unsolved problems and future research directions. It emphasizes the need for advanced approaches to deeply understand defect nature and data-driven defect research to improve PSC performance. The authors also stress the importance of integrating theoretical studies with experimental investigations to provide useful insights for both scientific and industrial communities. Key topics covered include: 1. **Formation Energy**: The calculation of formation energy to assess defect formation difficulty. 2. **Single-Electron Level**: The impact of defect levels on carrier recombination. 3. **Thermodynamic Transition Level**: The role of transition levels in determining defect depth. 4. **Configuration Coordination Diagram**: Understanding photoexcitation processes. 5. **Defect Concentration**: Calculating equilibrium defect concentrations. 6. **Recombination Rate**: Analyzing carrier relaxation and recombination mechanisms. 7. **Defect Tolerance**: Exploring scenarios where deep defects are compensating or not effective recombination centers. 8. **Soft-Lattice Crystal**: The unique features of LHPs' soft lattice and its effects on defect properties. 9. **Extended Defects**: The impact of defects at grain boundaries, interfaces, and interphase boundaries. 10. **Defect-Triggered Phase Transition and Degradation**: Investigating how defects influence phase stability and degradation. The authors advocate for the use of high-throughput computing and machine learning to accelerate defect research, predict unknown defect properties, and guide experimental studies. They conclude by emphasizing the need for a comprehensive understanding of defects to overcome the remaining bottlenecks in PSC technology.