- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
A Computational Protocol for Precise Prediction of Dye-Sensitized Solar Cell Performance
摘要： Numerous organic dyes have been developed for dye-sensitized solar cells (DSSCs). However, theoretical screening has not played the due role in designing new dyes. It is mainly attributed that there is rarely quantitative calculation and the inaccurate estimated values for short-circuit current density (JSC) and open-circuit photovoltage (VOC), especially for VOC. In this work, VOC is theoretically predicted by two different models for three D-π-A organic dyes (1, 2, and 3) with the same π bridge and acceptor as well as different donors. Although there is slight deviation for their structures, their properties are successfully differentiated by accurate quantitative calculations. Dimethoxybenzene substituted indoline is more suitable to be donor than methoxy substituted triphenylamine and methyl substituted indoline when it combines with 8H-thieno[2′,3′:4,5]thieno[3,2-b]thieno[2,3-d]pyrrole (TTP) as π bridge and cyanoacrylic acid as acceptor. The properties of donor not only are related with the core group but also are determined by the substituted group. Less than 10% deviation between theoretical and experimental results is an insurance to perform the reasonable prediction for photocurrent-photovoltage.
关键词： Short-circuit current density,Organic dyes,Computational protocol,Open-circuit photovoltage,Theoretical screening,Dye-sensitized solar cells
更新于2025-09-16 10:30:52
-
First-Principles Screening of Lead-Free Mixed-Anion Perovskites for Photovoltaics
摘要： Organic-inorganic hybrid lead perovskites have made rapid progress in photovoltaic fields. However, the toxicity and poor long-term stability of these materials still limit their further commercial application. Herein, we proposed a system of lead-free mixed-anion perovskites in which a chalcogen element is incorporated into the perovskite octahedrons to improve the system stability. We performed first-principles calculations of the bandgaps of 192 lead-free mixed-anion perovskites belonging to the class of ABX'X"2, where A=Cs+, CH3NH3+, and HC(NH2)2+; B=Ga3+, In3+, Sb3+, Bi3+; X'= O2-, S2-, Se2-, and Te2-, and X"= F-, Cl-, Br-, and I-. The bandgap shows a linear relationship with the average anion electronegativity. The contribution of anions to the band edge states is related to electron affinity and structure parameters. Considering multiple factors forming perovskites, we screened out a promising candidate, CsInOBr2, with a suitable bandgap (1.3 eV) for application in photovoltaics.
关键词： theoretical screening,GLLB-SC methods,photovoltaic materials,lead-free perovskites,bandgap
更新于2025-09-12 10:27:22