Density Functional Theory Study of Two-Dimensional Post-Transition Metal Chalcogenides and Halides for Interfacial Charge Transport in Perovskite Solar Cells

被引:1
作者
Matta, Sri Kasi [1 ,2 ,3 ]
Tang, Cheng [1 ]
O'Mullane, Anthony P. [1 ]
Du, Aijun [1 ]
Russo, Salvy P. [2 ]
机构
[1] Queensland Univ Technol, Sch Chem & Phys, Brisbane, Qld 4001, Australia
[2] RMIT Univ, ARC Ctr Excellence Exciton Sci, Sch Sci, Melbourne, Vic 3000, Australia
[3] Univ Tsukuba, Tsukuba, Ibaraki 3058577, Japan
基金
澳大利亚研究理事会;
关键词
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.
引用
收藏
页码:14456 / 14463
页数:8
相关论文
共 68 条
[1]  
[Anonymous], 2014, BEST RES CELL EFF
[2]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[3]   Synthesis of PbI 2 Single-Layered Inorganic Nanotubes Encapsulated Within Carbon Nanotubes [J].
Cabana, Laura ;
Ballesteros, Belen ;
Batista, Eudar ;
Magen, Cesar ;
Arenal, Raul ;
Oro-Sole, Judith ;
Rurali, Riccardo ;
Tobias, Gerard .
ADVANCED MATERIALS, 2014, 26 (13) :2016-2021
[4]  
Cai Y., 2015, SCI REP-UK, V4
[5]   Hole-Transport Materials for Perovskite Solar Cells [J].
Calio, Laura ;
Kazim, Samrana ;
Graetzel, Michael ;
Ahmad, Shahzada .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016, 55 (47) :14522-14545
[6]   Record Mobility in Transparent p-Type Tin Monoxide Films and Devices by Phase Engineering [J].
Caraveo-Frescas, Jesus A. ;
Nayak, Pradipta K. ;
Al-Jawhari, Hala A. ;
Granato, Danilo B. ;
Schwingenschloegl, Udo ;
Alshareeft, Husam N. .
ACS NANO, 2013, 7 (06) :5160-5167
[7]   Bandgap engineering of two-dimensional semiconductor materials [J].
Chaves, A. ;
Azadani, J. G. ;
Alsalman, Hussain ;
da Costa, D. R. ;
Frisenda, R. ;
Chaves, A. J. ;
Song, Seung Hyun ;
Kim, Y. D. ;
He, Daowei ;
Zhou, Jiadong ;
Castellanos-Gomez, A. ;
Peeters, F. M. ;
Liu, Zheng ;
Hinkle, C. L. ;
Oh, Sang-Hyun ;
Ye, Peide D. ;
Koester, Steven J. ;
Lee, Young Hee ;
Avouris, Ph. ;
Wang, Xinran ;
Low, Tony .
NPJ 2D MATERIALS AND APPLICATIONS, 2020, 4 (01)
[8]   Efficient and stable large-area perovskite solar cells with inorganic charge extraction layers [J].
Chen, Wei ;
Wu, Yongzhen ;
Yue, Youfeng ;
Liu, Jian ;
Zhang, Wenjun ;
Yang, Xudong ;
Chen, Han ;
Bi, Enbing ;
Ashraful, Islam ;
Graetzel, Michael ;
Han, Liyuan .
SCIENCE, 2015, 350 (6263) :944-948
[9]   Efficient star-shaped hole transporting materials with diphenylethenyl side arms for an efficient perovskite solar cell [J].
Choi, Hyeju ;
Park, Sojin ;
Paek, Sanghyun ;
Ekanayake, Piyasiri ;
Nazeeruddin, Mohammad Khaja ;
Ko, Jaejung .
JOURNAL OF MATERIALS CHEMISTRY A, 2014, 2 (45) :19136-19140
[10]   Organohalide lead perovskites for photovoltaic applications [J].
Gao, Peng ;
Graetzel, Michael ;
Nazeeruddin, Mohammad K. .
ENERGY & ENVIRONMENTAL SCIENCE, 2014, 7 (08) :2448-2463