期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 125, 期 38, 页码 21160-21168出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.1c05699
关键词
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资金
- National Key Research and Development Program of China [2017YFA0206303]
- National Natural Science Foundation of China [11474012]
- Natural Science Foundation of Inner Mongolia autonomous region [2020MS01009]
The study systematically investigates the electronic and optical properties of lead-free double perovskite Cs2MM'Br-6 using first-principles calculations, revealing high stability and strong light absorption capabilities. The absorption coefficient in the visible-light region is found to be significant, with potential for practical applications. The results indicate promising potential for developing novel optoelectronic devices for renewable solar energy utilization.
Inorganic-organic hybrid halide perovskite MAPbI(3) (MA = CH3NH3) has attracted much attention because of its suitable band gap and strong visible-light absorption ability. However, intrinsic Pb toxicity and poor stability have hindered its further application in photovoltaic devices. Recently, Cs-based inorganic double perovskites with good stability and prominent light absorption have drawn substantial interest. Here, we have systematically investigated the electronic and optical properties of lead-free double perovskite Cs2MM'Br-6 (M = Cu, Ag, and Au; M' = Ga, In, Sb, and Bi) from first-principles calculations. Our results indicate that candidates have high stability against decomposition. The absorption coefficient of all double perovskites in the visible-light region can reach similar to 10(5) cm(-1). Direct band gaps (similar to 1.47 eV of Cs2AgInBr6 and similar to 1.37 eV of Cs2AgGaBr6) are close to the optimal value (1.34 eV) requested by the Shockley-Queisser limit. The spectroscopic limited maximum efficiency (similar to 31.9% of Cs2AgInBr6 and similar to 32.45% of Cs2AgGaBr6) can be obtained at the thickness of 1.5 mu m. The electron mobility in Cs2AgGaBr6 is up to 160.8 cm(2) V-1 s(-1), similar to that of MAPbI(3) (165 cm(2) V-1 s(-1)). Our studies provide a helpful guide to designing excellent lead-free absorber layers and give a new insight into the nature of double perovskites for developing novel optoelectronic devices for renewable solar energy utilization.
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