Density Functional Theory Study of Two-Dimensional Post-Transition Metal Chalcogenides and Halides for Interfacial Charge Transport in Perovskite Solar Cells
electron-and hole-transport materials;
two-dimensional materials;
material interfaces;
Bader analysis;
perovskite solar cell;
density functional theory;
TOTAL-ENERGY CALCULATIONS;
OPTICAL-PROPERTIES;
LEAD MONOXIDE;
EFFICIENT;
PHASE;
D O I:
10.1021/acsanm.2c02812
中图分类号:
TB3 [工程材料学];
学科分类号:
0805 ;
080502 ;
摘要:
This computational study focuses on charge trans-port using two-dimensional (2D) materials as interfacial materials in perovskite solar cells (PSCs). Layered structures of post-transition metal chalcogenides (InS, InSe, PbI2) and Tin and Lead monoxides (SnO and PbO) are studied using density functional theory (DFT). An assessment using hybrid exchange-correlation energies was conducted for variation in the electronic properties with an increase in the number of 2D layers of these materials. Their band edge positions are then compared with that of MAPbI3 perovskite (as an archetypal PSC material) and assessed for use as charge-transport material. Further analysis of charge density distribution, planar potential variation, and Bader charge analysis was conducted for the monolayer/perovskite interfaces (PbO/ MAPbI3 and InSe/MAPbI3). Monolayered lead monoxide (PbO) and double-layered tin monoxide (SnO) were useful for transporting holes, while hexagonal phases of InS and InSe are suitable for electron transport in PSCs.
机构:
Abengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, SpainAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
Calio, Laura
;
Kazim, Samrana
论文数: 0引用数: 0
h-index: 0
机构:
Abengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, SpainAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
Kazim, Samrana
;
Graetzel, Michael
论文数: 0引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Chem Engn, Lab Photon & Interfaces, Stn 6, CH-1015 Lausanne, SwitzerlandAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
Graetzel, Michael
;
Ahmad, Shahzada
论文数: 0引用数: 0
h-index: 0
机构:
Abengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, SpainAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
机构:
Univ Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, BrazilUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
da Costa, D. R.
;
Frisenda, R.
论文数: 0引用数: 0
h-index: 0
机构:
Inst Ciencia Mat Madrid ICMM CSIC, Mat Sci Fac, Campus Cantoblanco, E-28049 Madrid, SpainUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Frisenda, R.
;
Chaves, A. J.
论文数: 0引用数: 0
h-index: 0
机构:
Inst Tecnol Aeronaut, DCTA, Dept Phys, BR-12228900 Sao Jose Dos Campos, BrazilUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Chaves, A. J.
;
Song, Seung Hyun
论文数: 0引用数: 0
h-index: 0
机构:
Inst Basic Sci IBS, Ctr Integrated Nanostruct Phys, Suwon 16419, South Korea
Sookmyung Womens Univ, Dept Elect Engn, Seoul 04310, South KoreaUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Song, Seung Hyun
;
Kim, Y. D.
论文数: 0引用数: 0
h-index: 0
机构:
Kyung Hee Univ, Dept Phys, Seoul 02447, South KoreaUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Kim, Y. D.
;
He, Daowei
论文数: 0引用数: 0
h-index: 0
机构:
Nanjing Univ, Sch Elect Sci & Engn, Collaborat Innovat Ctr Adv Microstruct, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
Dept Chem & Biochem, Los Angeles, CA 90095 USA
Univ Calif Los Angeles, Los Angeles, CA 90095 USAUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
He, Daowei
;
Zhou, Jiadong
论文数: 0引用数: 0
h-index: 0
机构:
Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore, SingaporeUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Zhou, Jiadong
;
Castellanos-Gomez, A.
论文数: 0引用数: 0
h-index: 0
机构:
Inst Ciencia Mat Madrid ICMM CSIC, Mat Sci Fac, Campus Cantoblanco, E-28049 Madrid, SpainUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
机构:
Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore, SingaporeUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Liu, Zheng
;
Hinkle, C. L.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Notre Dame, Dept Elect Engn, Notre Dame, IN 46556 USAUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Hinkle, C. L.
;
论文数: 引用数:
h-index:
机构:
Oh, Sang-Hyun
;
Ye, Peide D.
论文数: 0引用数: 0
h-index: 0
机构:
Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA
Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USAUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Michael Gratzel Ctr Mesoscop Solar Cells, Wuhan 430074, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Chen, Wei
;
Wu, Yongzhen
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Wu, Yongzhen
;
Yue, Youfeng
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Yue, Youfeng
;
Liu, Jian
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Liu, Jian
;
Zhang, Wenjun
论文数: 0引用数: 0
h-index: 0
机构:
Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Michael Gratzel Ctr Mesoscop Solar Cells, Wuhan 430074, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Zhang, Wenjun
;
Yang, Xudong
论文数: 0引用数: 0
h-index: 0
机构:
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Yang, Xudong
;
Chen, Han
论文数: 0引用数: 0
h-index: 0
机构:
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Chen, Han
;
Bi, Enbing
论文数: 0引用数: 0
h-index: 0
机构:
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Bi, Enbing
;
Ashraful, Islam
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Ashraful, Islam
;
Graetzel, Michael
论文数: 0引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Chem Engn, Lab Photon & Interfaces, CH-1015 Lausanne, SwitzerlandNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Graetzel, Michael
;
Han, Liyuan
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
机构:
Abengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, SpainAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
Calio, Laura
;
Kazim, Samrana
论文数: 0引用数: 0
h-index: 0
机构:
Abengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, SpainAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
Kazim, Samrana
;
Graetzel, Michael
论文数: 0引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Chem Engn, Lab Photon & Interfaces, Stn 6, CH-1015 Lausanne, SwitzerlandAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
Graetzel, Michael
;
Ahmad, Shahzada
论文数: 0引用数: 0
h-index: 0
机构:
Abengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, SpainAbengoa, Abengoa Res, C Energia Solar 1,Campus Palmas Altas, Seville 41014, Spain
机构:
Univ Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, BrazilUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
da Costa, D. R.
;
Frisenda, R.
论文数: 0引用数: 0
h-index: 0
机构:
Inst Ciencia Mat Madrid ICMM CSIC, Mat Sci Fac, Campus Cantoblanco, E-28049 Madrid, SpainUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Frisenda, R.
;
Chaves, A. J.
论文数: 0引用数: 0
h-index: 0
机构:
Inst Tecnol Aeronaut, DCTA, Dept Phys, BR-12228900 Sao Jose Dos Campos, BrazilUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Chaves, A. J.
;
Song, Seung Hyun
论文数: 0引用数: 0
h-index: 0
机构:
Inst Basic Sci IBS, Ctr Integrated Nanostruct Phys, Suwon 16419, South Korea
Sookmyung Womens Univ, Dept Elect Engn, Seoul 04310, South KoreaUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Song, Seung Hyun
;
Kim, Y. D.
论文数: 0引用数: 0
h-index: 0
机构:
Kyung Hee Univ, Dept Phys, Seoul 02447, South KoreaUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Kim, Y. D.
;
He, Daowei
论文数: 0引用数: 0
h-index: 0
机构:
Nanjing Univ, Sch Elect Sci & Engn, Collaborat Innovat Ctr Adv Microstruct, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
Dept Chem & Biochem, Los Angeles, CA 90095 USA
Univ Calif Los Angeles, Los Angeles, CA 90095 USAUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
He, Daowei
;
Zhou, Jiadong
论文数: 0引用数: 0
h-index: 0
机构:
Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore, SingaporeUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Zhou, Jiadong
;
Castellanos-Gomez, A.
论文数: 0引用数: 0
h-index: 0
机构:
Inst Ciencia Mat Madrid ICMM CSIC, Mat Sci Fac, Campus Cantoblanco, E-28049 Madrid, SpainUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
机构:
Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore, SingaporeUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Liu, Zheng
;
Hinkle, C. L.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Notre Dame, Dept Elect Engn, Notre Dame, IN 46556 USAUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
Hinkle, C. L.
;
论文数: 引用数:
h-index:
机构:
Oh, Sang-Hyun
;
Ye, Peide D.
论文数: 0引用数: 0
h-index: 0
机构:
Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA
Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USAUniv Fed Ceara, Dept Fis, Caixa Postal 6030,Campus Pici, BR-60455900 Fortaleza, Ceara, Brazil
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Michael Gratzel Ctr Mesoscop Solar Cells, Wuhan 430074, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Chen, Wei
;
Wu, Yongzhen
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Wu, Yongzhen
;
Yue, Youfeng
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Yue, Youfeng
;
Liu, Jian
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Liu, Jian
;
Zhang, Wenjun
论文数: 0引用数: 0
h-index: 0
机构:
Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Michael Gratzel Ctr Mesoscop Solar Cells, Wuhan 430074, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Zhang, Wenjun
;
Yang, Xudong
论文数: 0引用数: 0
h-index: 0
机构:
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Yang, Xudong
;
Chen, Han
论文数: 0引用数: 0
h-index: 0
机构:
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Chen, Han
;
Bi, Enbing
论文数: 0引用数: 0
h-index: 0
机构:
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Bi, Enbing
;
Ashraful, Islam
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, JapanNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Ashraful, Islam
;
Graetzel, Michael
论文数: 0引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Chem Engn, Lab Photon & Interfaces, CH-1015 Lausanne, SwitzerlandNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Graetzel, Michael
;
Han, Liyuan
论文数: 0引用数: 0
h-index: 0
机构:
Natl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R ChinaNatl Inst Mat Sci, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan