Termination dependence and electric field modification of band alignment in a CNT/CH3NH3PbI3heterojunction

Tan，Qiuhong1,2; Wang，Qianjin1,2; Zhang，Chao1; Gao，Kunpeng1; Wang，Yuanfangzhou1; Qing，Chen1; Liu，Yingkai1,2; Yu，Dapeng3

2021-04-21

10.1039/d1cp00914a

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   影响因子和分区

1463-9076

Carbon nanotube (CNT) and perovskite composite materials possessing the combined advantages of CNTs and perovskites have drawn substantial attention due to their promising applications in photovoltaic and optoelectronic devices. Understanding the band alignment of heterojunctions is crucial for further performance improvement. Here, we systematically investigated the interfacial electronic structure and optical absorption of a semiconducting CNT/CH3NH3PbI3 heterojunction via density functional theory calculations. It was found that the CNT/PbI2-terminated CH3NH3PbI3 (001) surface heterojunction is a type-I band alignment, while the CNT/CH3NH3I-terminated CH3NH3PbI3 (001) surface heterojunction is a type-II band alignment, suggesting the different charge carrier transfer processes as well as termination dependence of band alignment in the CNT/CH3NH3PbI3 heterojunction. Further investigation indicated that applying electric fields can modify the band alignment type in the CNT/CH3NH3PbI3 heterojunction. Our results provide the first insight into the interfacial electronic structure of the CNT/CH3NH3PbI3 heterojunction, which may give a new route for designing optoelectronic devices. This journal is

SCI ; EI

英语

其他

WOS:000637078800001

20211810299022

Alignment ; Density functional theory ; Electric fields ; Electronic structure ; Heterojunctions ; Light absorption ; Optoelectronic devices ; Perovskite

Minerals:482.2 ; Mechanical Devices:601.1 ; Electricity: Basic Concepts and Phenomena:701.1 ; Semiconductor Devices and Integrated Circuits:714.2 ; Light/Optics:741.1 ; Optical Devices and Systems:741.3 ; Nanotechnology:761 ; Probability Theory:922.1

CHEMISTRY

2-s2.0-85104938415

Scopus

1.College of Physics and Electronic Information,Yunnan Normal University,Yunnan Kunming,650500,China
2.Yunnan Provincial Key Laboratory for Photoelectric Information Technology,Yunnan Normal University,Yunnan, Kunming,650500,China
3.Institute for Quantum Science and Engineering,Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China

Tan，Qiuhong,Wang，Qianjin,Zhang，Chao,et al. Termination dependence and electric field modification of band alignment in a CNT/CH3NH3PbI3heterojunction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23(15):9249-9258.

Tan，Qiuhong.,Wang，Qianjin.,Zhang，Chao.,Gao，Kunpeng.,Wang，Yuanfangzhou.,...&Yu，Dapeng.(2021).Termination dependence and electric field modification of band alignment in a CNT/CH3NH3PbI3heterojunction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23(15),9249-9258.

Tan，Qiuhong,et al."Termination dependence and electric field modification of band alignment in a CNT/CH3NH3PbI3heterojunction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23.15(2021):9249-9258.