Doping effects on the optoelectronic properties and the stability of Cs3Sb2I9: Density functional theory insights on photovoltaics and light-emitting devices
IF 6.7 3区 材料科学Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
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引用次数: 0
Abstract
In this work, we address a knowledge gap regarding how cation and anion doping affect the stability and optoelectronic properties of Cs3Sb2I9 perovskites. We have employed Density Functional Theory (DFT) to investigate structures doped with Ag, In, Mo, Nb, Sc, Bi, Br and Cl in both 0D hexagonal P63/mmc and 2D trigonal P m1 Cs3Sb2I9 polymorphs. Our results show that doping with either Sc, Bi, or In leads to negative decomposition energy and doping with Ag or In results in a reduced band gap while enhancing absorption, offering beneficial enhancements for LED and photovoltaic applications. Mo and Nb doping facilitate d-d transitions at lower energies, which is also significant for light emission applications. Conversely, halogen doping allows for fine-tuning the band gap with minimal changes in effective mass, accompanied by lattice parameter contraction, yielding more stable Sb-X bonds. Additionally, our analysis demonstrates that the 0D polymorph allows for easier dopant incorporation, leading to improved stability compared to the 2D structure. The results from this study offer important directions for experimentalists to explore in the development of efficient energy conversion materials.
期刊介绍:
In 1985, the Journal of Science was founded as a platform for publishing national and international research papers across various disciplines, including natural sciences, technology, social sciences, and humanities. Over the years, the journal has experienced remarkable growth in terms of quality, size, and scope. Today, it encompasses a diverse range of publications dedicated to academic research.
Considering the rapid expansion of materials science, we are pleased to introduce the Journal of Science: Advanced Materials and Devices. This new addition to our journal series offers researchers an exciting opportunity to publish their work on all aspects of materials science and technology within the esteemed Journal of Science.
With this development, we aim to revolutionize the way research in materials science is expressed and organized, further strengthening our commitment to promoting outstanding research across various scientific and technological fields.