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- W4291010404 endingPage "485706" @default.
- W4291010404 startingPage "485706" @default.
- W4291010404 abstract "Toxicity is the main bottleneck for the commercialization of Pb halide perovskites. Bi has been considered a promising metal cation to replace Pb because of its comparable electronic structures with Pb and better stability. Although experimental and theoretical studies have proposed various Bi-based halides, the present achievements in photovoltaic cells and other photoelectronic device fields do not compete with Pb analogs. Thermodynamic stability, bandgap control, and enhancement of carrier transport are fundamental challenges in the context of intrinsic material properties for developing highly efficient Bi-based devices. This study evaluates the potential of Bi-based halide compounds with good stability and electronic properties through high-throughput density functional theory calculations. Lattice structures and compositions are selected based on previous reports and an open material database. Then, we expanded our dataset to cover all possible compositional variations of A- and X-sites and alloying to B-sites. We examined over six-hundred candidates and found ten new candidates that have not been reported previously. Rb3SbBiI9exhibits the best-expected efficiency for high-efficiency solar cells among selected compounds, and other compounds can be used as visible-light-generation sources. Analysis of the screening procedure revealed that vacancy-ordered (A3B2X9)-type Bi-halides exhibit significantly favorable characteristics when compared with those of double perovskites and rudorffite-like structures for Bi-based photoelectronic devices." @default.
- W4291010404 created "2022-08-13" @default.
- W4291010404 creator A5037275050 @default.
- W4291010404 creator A5059451074 @default.
- W4291010404 creator A5074139953 @default.
- W4291010404 date "2022-09-12" @default.
- W4291010404 modified "2023-09-28" @default.
- W4291010404 title "High-throughput screening of perovskite inspired bismuth halide materials: toward lead-free photovoltaic cells and light-emitting diodes" @default.
- W4291010404 cites W1903937986 @default.
- W4291010404 cites W1965464747 @default.
- W4291010404 cites W1970127494 @default.
- W4291010404 cites W1979086238 @default.
- W4291010404 cites W1981368803 @default.
- W4291010404 cites W1998343415 @default.
- W4291010404 cites W2007395042 @default.
- W4291010404 cites W2015197254 @default.
- W4291010404 cites W2054121315 @default.
- W4291010404 cites W2085093563 @default.
- W4291010404 cites W2125469086 @default.
- W4291010404 cites W2144871921 @default.
- W4291010404 cites W2201242154 @default.
- W4291010404 cites W2257548062 @default.
- W4291010404 cites W2265618585 @default.
- W4291010404 cites W2280467629 @default.
- W4291010404 cites W2282809182 @default.
- W4291010404 cites W2319943481 @default.
- W4291010404 cites W2333070791 @default.
- W4291010404 cites W2403767637 @default.
- W4291010404 cites W2469798057 @default.
- W4291010404 cites W2517611052 @default.
- W4291010404 cites W2520445229 @default.
- W4291010404 cites W2528065601 @default.
- W4291010404 cites W2556342416 @default.
- W4291010404 cites W2563446873 @default.
- W4291010404 cites W2570097568 @default.
- W4291010404 cites W2582410691 @default.
- W4291010404 cites W2583396742 @default.
- W4291010404 cites W2592422623 @default.
- W4291010404 cites W2596995606 @default.
- W4291010404 cites W2605752742 @default.
- W4291010404 cites W2730066170 @default.
- W4291010404 cites W2739498445 @default.
- W4291010404 cites W2742492277 @default.
- W4291010404 cites W2747013241 @default.
- W4291010404 cites W2750479413 @default.
- W4291010404 cites W2758960636 @default.
- W4291010404 cites W2770281321 @default.
- W4291010404 cites W2800751456 @default.
- W4291010404 cites W2801964666 @default.
- W4291010404 cites W2804151054 @default.
- W4291010404 cites W2887514413 @default.
- W4291010404 cites W2887910479 @default.
- W4291010404 cites W2888395196 @default.
- W4291010404 cites W2895126220 @default.
- W4291010404 cites W2895207416 @default.
- W4291010404 cites W2903641453 @default.
- W4291010404 cites W2910096543 @default.
- W4291010404 cites W2913773786 @default.
- W4291010404 cites W2914335671 @default.
- W4291010404 cites W2920346770 @default.
- W4291010404 cites W2922583751 @default.
- W4291010404 cites W2922974897 @default.
- W4291010404 cites W2925145055 @default.
- W4291010404 cites W2937239854 @default.
- W4291010404 cites W2940948576 @default.
- W4291010404 cites W2944046586 @default.
- W4291010404 cites W2950726129 @default.
- W4291010404 cites W2957885208 @default.
- W4291010404 cites W2961728300 @default.
- W4291010404 cites W2968388401 @default.
- W4291010404 cites W2990979549 @default.
- W4291010404 cites W2999299050 @default.
- W4291010404 cites W3007905705 @default.
- W4291010404 cites W3008308198 @default.
- W4291010404 cites W3022202743 @default.
- W4291010404 cites W3022945670 @default.
- W4291010404 cites W3025092835 @default.
- W4291010404 cites W3036956435 @default.
- W4291010404 cites W3037230292 @default.
- W4291010404 cites W3041194928 @default.
- W4291010404 cites W3042393398 @default.
- W4291010404 cites W3080508219 @default.
- W4291010404 cites W3080880591 @default.
- W4291010404 cites W3111561535 @default.
- W4291010404 cites W3124828282 @default.
- W4291010404 cites W3125938257 @default.
- W4291010404 cites W3126254976 @default.
- W4291010404 cites W3151451717 @default.
- W4291010404 cites W3170595027 @default.
- W4291010404 cites W3170625512 @default.
- W4291010404 cites W3174024440 @default.
- W4291010404 cites W3174385497 @default.
- W4291010404 cites W3183500184 @default.
- W4291010404 cites W3196834778 @default.
- W4291010404 cites W3206287073 @default.
- W4291010404 cites W3207612106 @default.
- W4291010404 cites W4205227765 @default.
- W4291010404 cites W4210420081 @default.