Xueyuan Wei, Yang Bai^*, Qi Chen^*

Journal of Renewable Materials, Vol.11, No.1, pp. 61-77, 2023, DOI:10.32604/jrm.2023.022773 - 10 August 2022

Abstract Due to the long carrier lifetime, high carrier mobility, and high absorption coefficient of perovskite materials, the power conversion efficiency (PCE) of perovskite solar cells (PSCs) has increased from 3.8% in 2009 to 25.7% in 2021, which have already surpassed the PCE of thin-film solar cells and closes to the efficiency of Si-based photovoltaics (26.7%). Therefore, PSCs have become a promising clean energy technology for commercialization. However, the low defect formation energy of perovskite leads to a higher defect density than other conventional photovoltaic materials. It results in severe non-radiative recombination, limiting its further development More > Graphic Abstract

S. Namilae¹, U. Ch,ra², A Srinivasan³, N. Ch,ra⁴

CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.3, pp. 189-202, 2007, DOI:10.3970/cmes.2007.022.189

Abstract Molecular dynamics (MD) simulations play an important predictive role in understanding the behavior of nanoscale systems. In this paper, parallel MD simulations are used to understand the mechanical behavior of interfaces in CNT based composites. We present an algorithm for parallel implementation of MD simulations of carbon nanotube (CNT) based systems using reactive bond order potentials. We then use that algorithm to model the CNT-polymer interfaces with various levels of interaction as (a) described only by long range Van Der Waals interactions (b) chemically bonded with fixed matrix and (c) chemically bonded with matrix explicitly More >