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中国物理学会期刊

无机非铅钙钛矿Cs3Bi2I9的电子和光学性质

CSTR: 32037.14.aps.71.20211599

Electronic and optical properties of inorganic lead-free perovskite Cs3Bi2I9

CSTR: 32037.14.aps.71.20211599
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  • 有机-无机卤化钙钛矿材料因具有优异的光电性质而被广泛应用于太阳电池中, 然而材料及器件的稳定性及含铅问题却严重制约其生产发展. 与杂化钙钛矿相比, 无机非铅钙钛矿Cs3Bi2I9因具有更强的稳定性和环境友好性受到人们的广泛关注. Cs3Bi2I9具有单斜、三角和六方3种晶型, 目前, 对Cs3Bi2I9的理论和实验研究主要集中在六方相. 本文基于密度泛函理论的第一性原理对Cs3Bi2I9单斜、三角和六方相的电子性质、载流子有效质量(m^* )、稳定性和光学性质进行了理论研究. 结果表明, 3种晶相具有相近的稳定性, 三角相因具有较小的直接带隙(1.21 eV)性质成为最具研究潜力的对象. 3种晶相的m^* 均具有沿a, b方向相同和沿c方向不同的特点, 三角相的电子有效质量最小、且沿a方向的电子有效质量小于c方向. 相比单斜和六方相, 三角相Cs3Bi2I9的光学性质均发生红移现象、具有更优异的光吸收性能. 此外, 3种晶相的光学性质也表现出沿a, b方向相同和沿c方向不同的性质, 且沿a方向的光吸收性能优于c方向. 因此, 对于Cs3Bi2I9钙钛矿, 期待三角晶相沿a方向在光电子器件方面有较好的贡献.

     

    Organic-inorganic halide perovskite materials are widely used in solar cells because of their excellent photoelectric properties. However, the stability and lead toxicity problems associated with materials and devices have restrict their production and development. Compared with the hybrid perovskite, the inorganic lead-free perovskite Cs3Bi2I9 has attracted wide attention because of its stronger stability and environmental friendliness. The Cs3Bi2I9 has three crystal types: monoclinic type, trigonal type, and hexagonal type. At present, the researches of Cs3Bi2I9 focus mainly on the hexagonal phase. In this paper, based on the first principles of density functional theory, the electronic properties, carrier effective mass values, stabilities, and optical properties of Cs3Bi2I9 monoclinic, trigonal, and hexagonal phases are studied theoretically. It is suggested that the stabilities of the three crystal phases are similar, and the direct band gap (1.21 eV) of the trigonal phase would be noticeable. For the three phases, their effective mass values show that their properties are the same along both the a direction and the b direction, but different along the c direction. The effective mass of electron of the trigonal phase is significantly smaller along the a-direction than along the c-direction. Corresponding to the red shift phenomenon of optical properties, the trigonal phase shows the better optical absorption performance than other phases. In addition, the optical properties also show that the properties are the same along the a direction and the b direction, but different along the c direction, and the optical absorption performance is better along the a-direction than along the c-direction.

     

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