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Halide double perovskites (HDPs) are promising lead‐free perovskites for various optoelectronic applications. However, the device performances of HDPs are far below the optimized values, which open a critical question regarding the origin of low performance in these HDPs. In this article, using first‐principles calculations, it is found that some types of grain boundaries (GBs) are easy to form in...
The development of high‐performance transparent conductors (TCs) is critical to various technologies from transparent electronics to solar cells. Whereas n‐type TCs have been extensively applied in many electronic devices, their p‐type counterparts have not been largely commercialized due to the lack of ideal materials. Combining atomic replacement and first‐principles calculations, seven stable layered...
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