Phosphorene quantum dot-fullerene nanocomposites for solar energy conversion: An unexplored inorganic-organic nanohybrid with novel photovoltaic properties

被引：26
作者：
Rajbanshi, Biplab [1 ,2 ]
Kar, Moumita [1 ,2 ]
Sarkar, Pallavi [1 ,2 ,3 ]
Sarkar, Pranab [1 ,2 ]
机构：
[1] Visva Bharati, Dept Chem, Santini Ketan 731235, W Bengal, India
[2] Visva Bharati, Santini Ketan, W Bengal, India
[3] JNCASR, Theoret Sci Unit, Bangalore, Karnataka, India
来源：
CHEMICAL PHYSICS LETTERS | 2017年 / 685卷
关键词：
DENSITY-FUNCTIONAL THEORY; ULTRAFAST CHARGE-TRANSFER; ELECTRON-TRANSFER; CONJUGATED POLYMER; TRANSFER DYNAMICS; DYE; EFFICIENT; SENSITIZERS; CELLS; MODEL;
D O I：
10.1016/j.cplett.2017.07.033
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：
Using the self-consistent charge density-functional based tight-binding (SCC-DFTB) method, coupled with time-dependent density functional theory (TDDFT) calculations, for the first time we explore the possibility of use of phosphorene quantum dots in solar energy harvesting devices. The phosphorene quantum dots-fullerene (PQDs-PCBA) nanocomposites show type-II band alignment indicating spatial separation of charge carriers. The TDDFT calculations also show that the PQD-fullerene nanocomposites seem to be exciting material for future generation solar energy harvester, with extremely fast charge transfer and very poor recombination rate. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：16 / 22
页数：7
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