Energy conversion;
Solar cells;
Porphyrin;
DFT;
Electron transfer;
DESIGN;
DONOR;
DYES;
ACCEPTOR;
D O I:
10.1016/j.jphotochem.2023.115401
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
In this work, novel solar cell materials are studied by using first-principle calculations to improve the electronic structure properties and thus enhance the hypothetical efficiency in the active layer of dye-sensitized solar cells (DSSCs). The modeling of 75 composite systems is explored, based on the interaction of three molecular structures; namely graphene, a linker, and metalated porphyrins (a base species and the coordinated cases with Mg, Cu, Ni, and Zn). The stability and electronic structure properties of 10 composite systems, screened from the original set, were analyzed as potential candidates to be implemented in solar cell devices. All calculations were performed using density functional theory (DFT). This study is intended to screen systems that broaden the range of the absorption spectra in the composite materials of the form porphyrin/carbon by improving the electron transfer properties. The methodology to obtain the final set of selected composite materials may be considered a guide in the design of novel DSSC systems.
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Wu Jifa
Wu Hanping
论文数: 0引用数: 0
h-index: 0
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Wu Hanping
Yuan Lin
论文数: 0引用数: 0
h-index: 0
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Yuan Lin
Peng Xiaobin
论文数: 0引用数: 0
h-index: 0
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Peng Xiaobin
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,
2023,
44
(09):
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Chongqing Univ, Sch Mat Sci & Engn, Chongqing 408100, Peoples R China
Yancheng Inst Technol, Sch Mat Sci & Engn, Yancheng 224051, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Yao, Chuang
Li, Xin
论文数: 0引用数: 0
h-index: 0
机构:
Jinan Inst Quantum Technol, Jinan 250101, Shandong, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Li, Xin
Yang, Yezi
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Yang, Yezi
Li, Lei
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Li, Lei
Bo, Maolin
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Bo, Maolin
Peng, Cheng
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Peng, Cheng
Wang, Jinshan
论文数: 0引用数: 0
h-index: 0
机构:
Yancheng Inst Technol, Sch Mat Sci & Engn, Yancheng 224051, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Xiang, Huaide
Fan, Wei
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Fan, Wei
Li, Jia Hui
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Sino German Coll Technol, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Li, Jia Hui
Li, Tianyue
论文数: 0引用数: 0
h-index: 0
机构:
Univ Edinburgh, EaStCHEM Sch Chem, Kings Bldg, Edinburgh EH9 3FJ, Midlothian, ScotlandEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Li, Tianyue
Robertson, Neil
论文数: 0引用数: 0
h-index: 0
机构:
Univ Edinburgh, EaStCHEM Sch Chem, Kings Bldg, Edinburgh EH9 3FJ, Midlothian, ScotlandEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Robertson, Neil
Song, Xiongrong
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Song, Xiongrong
Wu, Wenjun
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Wu, Wenjun
Wang, Zhaohui
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Wang, Zhaohui
Zhu, Weihong
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Zhu, Weihong
Tian, He
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Wu Jifa
Wu Hanping
论文数: 0引用数: 0
h-index: 0
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Wu Hanping
Yuan Lin
论文数: 0引用数: 0
h-index: 0
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Yuan Lin
Peng Xiaobin
论文数: 0引用数: 0
h-index: 0
机构:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R ChinaSouth China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Peoples R China
Peng Xiaobin
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,
2023,
44
(09):
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Chongqing Univ, Sch Mat Sci & Engn, Chongqing 408100, Peoples R China
Yancheng Inst Technol, Sch Mat Sci & Engn, Yancheng 224051, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Yao, Chuang
Li, Xin
论文数: 0引用数: 0
h-index: 0
机构:
Jinan Inst Quantum Technol, Jinan 250101, Shandong, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Li, Xin
Yang, Yezi
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Yang, Yezi
Li, Lei
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Li, Lei
Bo, Maolin
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Bo, Maolin
Peng, Cheng
论文数: 0引用数: 0
h-index: 0
机构:
Yangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
Peng, Cheng
Wang, Jinshan
论文数: 0引用数: 0
h-index: 0
机构:
Yancheng Inst Technol, Sch Mat Sci & Engn, Yancheng 224051, Peoples R ChinaYangtze Normal Univ, Sch Mat Sci & Engn, Chongqing Key Lab Extraordinary Bond Engn & Adv M, Chongqing 408100, Peoples R China
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Xiang, Huaide
Fan, Wei
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Fan, Wei
Li, Jia Hui
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Sino German Coll Technol, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Li, Jia Hui
Li, Tianyue
论文数: 0引用数: 0
h-index: 0
机构:
Univ Edinburgh, EaStCHEM Sch Chem, Kings Bldg, Edinburgh EH9 3FJ, Midlothian, ScotlandEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Li, Tianyue
Robertson, Neil
论文数: 0引用数: 0
h-index: 0
机构:
Univ Edinburgh, EaStCHEM Sch Chem, Kings Bldg, Edinburgh EH9 3FJ, Midlothian, ScotlandEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Robertson, Neil
Song, Xiongrong
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Song, Xiongrong
Wu, Wenjun
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Wu, Wenjun
Wang, Zhaohui
论文数: 0引用数: 0
h-index: 0
机构:
Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Wang, Zhaohui
Zhu, Weihong
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
Zhu, Weihong
Tian, He
论文数: 0引用数: 0
h-index: 0
机构:
East China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China
East China Univ Sci & Technol, Inst Fine Chem, 130 Meilong Rd, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China