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Electronic Structure and Optoelectronic Properties of Halide Double Perovskites: Fundamental Insights and Design of a Theoretical Workflow
Like single perovskites, halide double perovskites (HDPs) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and indirect bandgaps or parity-forbidden transitions in many of them. The lack of understanding in chemical bonding and …