史俊杰
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史俊杰
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论文成果
Design of Lead-Free and Stable Two-Dimensional Dion−Jacobson-Type Chalcogenide Perovskite A'La2B3S10 (A'=Ba/Sr/Ca; B=Hf/Zr) with Optimal Band Gap, Strong Optical Absorption, and High Efficiency for Photovoltaics
发布时间：2020-06-03点击次数：
影响因子：
0.0
发表刊物：
Chem. Mater.
摘要：
Searching for energetic photovoltaic absorbers is a
favorable solution to the current energy crisis. As a star material for solar cells, MAPbI3 (MA = CH3NH3) has a suitable band gap, strong optical absorption, great defect tolerance, and high certified power conversion efficiency (PCE) up to 25.2%. However, the lead toxicity and poor long-term stability limit its application in photovoltaic devices. To break through these bottlenecks, we design twodimensional (2D) Dion−Jacobson (DJ)-type (n = 3) chalcogenide perovskites A′La2B3S10 (A′ = Ba, Sr, Ca; B = Hf, Zr), with optimal band gap, strong optical absorption, high carrier mobility, and excellent optoelectronic properties, based on the powerful first-principles and advanced HSE06 calculations. Especially, we find that, superior to MAPbI3, 2D A′La2B3S10 perovskites have the following several outstanding properties. (1) They are Pb-free and environmentally friendly. (2) The structural stability is better than that of MAPbI3. (3) The direct band gap (∼1.33 eV of BaLa2Hf3S10), i.e., the optimal value of the SQ limit, is more suitable than that of MAPbI3 (∼1.55 eV) with a 0.22 eV energy-loss spectrum. (4) The carrier mobility (1.8−2.6 × 103 cm2 V−1 s−1) is larger than that of MAPbI3 (∼37 cm2 V−1 s−1). (5) The optical absorption (∼6 × 105 cm−1) in the visible range is three times stronger than that of MAPbI3 (∼2 × 105 cm−1). (6) The estimated PCE (∼30.9% in BaLa2Hf3S10) is higher than that of MAPbI3 (∼30%). These amazing characteristics indicate that 2D A′La2B3S10 perovskites are promising absorbers for photovoltaics.
论文类型：
期刊论文
学科门类：
理学
一级学科：
物理学
卷号：
32
期号：
6
页面范围：
2450-2460
是否译文：
否
发表时间：
2020-02-25
收录刊物：
SCI
附件：