Advances in modelling and simulation of halide perovskites for solar cell applications

Abstract

Perovskite solar cells (PSCs) are attracting much attention as the most promising candidate for the next generation of solar cells. This is due to their low cost and high power conversion efficiency in spite of their relatively short period of development. Key components of PSCs are a variety of halide perovskites with ABX 3 stoichiometry, which are used as photoabsorbers. Their outstanding optoelectronic properties have brought breakthroughs in photovoltaic technology. To commercialize PSCs in the near future, however, these materials need to be further improved for better performance, represented by high efficiency and high stability. As in other materials development, atomistic modelling and simulation can play a significant role in finding new functional halide perovskites as well as revealing the underlying mechanisms of their material processes and properties. In this sense, computational work on the halide perovskites, mostly focusing on first-principles works, are reviewed with an eye to looking for ways to improve the performance of PSCs. Specific modelling and simulation techniques to quantify material properties of the halide perovskites are also presented. Finally, the outlook for the challenges and future research directions in this field is provided.

Prospects for the use of carbon-based perovskite solar cells

“…It could be concluded in this section that DFT as well as modified DFT level of theories are dedicated now to investigate and/or innovate new features for perovskite solar cells. This findings is in good agreement of the previous findings [71][72][73].…”

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

“…The curves of the real part of the dielectric function suggest that the electronic contribution to the static dielectric constant ε(0) is appreciably large, where ε(0) = ε ∞ + ε 0 (the first and last terms represent the electronic and ionic constributions, respectively). ε ∞ is related to the vibrational polar phonons of the lattice (Yu, 2019), and is due to the (femtosecond) response of the electron density (Zangwill, 2019). The ionic contribution, ε 0 , is due to the (picosecond) response of lattice vibrations (phonon modes); it is proportional to the polarity of the chemical bonds and the softness of the vibrations.…”

Compositional Engineering of Chloride Ion‐Doped CsPbBr3 Halides for Highly Efficient and Stable All‐Inorganic Perovskite Solar Cells

“…[ 27 ] In addition, the octahedral factor ( μ ) and tolerance factor ( t ) of ABX 3 perovskite can be calculated according to the formula: and , respectively, in which r A , r B , and r X are the ionic radii of the A, B, and X ions, respectively. [ 28 ] Theoretically, the value of μ and t reflect the stability of the BX 6 cubo‐octahedral and perovskite crystal lattice, and higher μ and t represent the more stable PbX 6 octahedral and perovskite unit cell for all‐inorganic CsPbX 3 (X = I, Br, and Cl). [ 29 ] It can be calculated that the value of octahedral factor and tolerance factor could increase due to the replacement of Br − ions by smaller Cl − ions, indicating that the Cl − ion doping could improve the thermodynamic stability of perovskite crystal lattice.…”