High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations

2022 ◽  
Author(s):  
Xun-Lei Ding ◽  
Zhengyang Gao ◽  
Gaungyang Mao ◽  
Shengyi Chen ◽  
Yang Bai ◽  
...  
Keyword(s):  
First Principles ◽  
High Throughput Screening ◽  
Production Cost ◽  
Perovskite Solar Cells ◽  
Photoelectric Conversion Efficiency ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Photoelectric Conversion ◽  
Great Progress ◽  
Poor Stability

Perovskite solar cells (PSCs) have been intensively investigated and made great progress due to their high photoelectric conversion efficiency and low production cost. However, poor stability and the toxicity of...

A two-dimensional GeSe/SnSe heterostructure for high performance thin-film solar cells

2019 ◽  
Vol 7 (18) ◽  
pp. 11265-11271 ◽  
Author(s):  
Yuliang Mao ◽  
Congsheng Xu ◽  
Jianmei Yuan ◽  
Hongquan Zhao
Keyword(s):  
First Principles ◽  
High Performance ◽  
Band Alignment ◽  
Thin Film Solar Cells ◽  
Photoelectric Conversion Efficiency ◽  
Type Ii ◽  
First Principles Calculations ◽  
Photoelectric Conversion ◽  
Direct Band Gap ◽  
Direct Band

Based on first-principles calculations, we demonstrated that a GeSe/SnSe heterostructure has a type-II band alignment and a direct band gap. The predicted photoelectric conversion efficiency (PCE) for the GeSe/SnSe heterostructure reaches 21.47%.

scholarly journals 1D/2D van der Waals Heterojunctions Composed of Carbon Nanotubes and a GeSe Monolayer

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1565
Author(s):  
Yuliang Mao ◽  
Zheng Guo ◽  
Jianmei Yuan ◽  
Tao Sun
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Photoelectric Conversion Efficiency ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Photoelectric Conversion ◽  
One Dimensional

Based on first-principles calculations, we propose van der Waals (vdW) heterojunctions composed of one-dimensional carbon nanotubes (CNTs) and two-dimensional GeSe. Our calculations show that (n,0)CNT/GeSe (n = 5–11) heterojunctions are stable through weak vdW interactions. Among these heterojunctions, (n,0)CNT/GeSe (n = 5–7) exhibit metallic properties, while (n,0)CNT/GeSe (n = 8–11) have a small bandgap, lower than 0.8 eV. The absorption coefficient of (n,0)CNT/GeSe (n = 8–11) in the ultraviolet and infrared regions is around 105 cm−1. Specifically, we found that (11,0)CNT/GeSe exhibits type-II band alignment and has a high photoelectric conversion efficiency of 17.29%, which suggests prospective applications in photoelectronics.

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

scholarly journals CuI/Spiro-OMeTAD Double-Layer Hole Transport Layer to Improve Photovoltaic Performance of Perovskite Solar Cells

Coatings ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 978
Author(s):  
Chaoqun Lu ◽  
Weijia Zhang ◽  
Zhaoyi Jiang ◽  
Yulong Zhang ◽  
Cong Ni
Keyword(s):  
Solar Cells ◽  
Double Layer ◽  
Photovoltaic Performance ◽  
Perovskite Solar Cells ◽  
Hole Transport ◽  
Transport Layer ◽  
Hole Transport Layer ◽  
Photoelectric Conversion Efficiency ◽  
Photoelectric Conversion ◽  
Perovskite Layer

The hole transport layer (HTL) is one of the main factors affecting the efficiency and stability of perovskite solar cells (PSCs). However, obtaining HTLs with the desired properties through current preparation techniques remains a challenge. In the present study, we propose a new method which can be used to achieve a double-layer HTL, by inserting a CuI layer between the perovskite layer and Spiro-OMeTAD layer via a solution spin coating process. The CuI layer deposited on the surface of the perovskite film directly covers the rough perovskite surface, covering the surface defects of the perovskite, while a layer of CuI film avoids the defects caused by Spiro-OMetad pinholes. The double-layer HTLs improve roughness and reduce charge recombination of the Spiro-OMeTAD layer, thereby resulting in superior hole extraction capabilities and faster hole mobility. The CuI/Spiro-OMeTAD double-layer HTLs-based devices were prepared in N2 gloveboxes and obtained an optimized PCE (photoelectric conversion efficiency) of 17.44%. Furthermore, their stability was improved due to the barrier effect of the inorganic CuI layer on the entry of air and moisture into the perovskite layer. The results demonstrate that another deposited CuI film is a promising method for realizing high-performance and air-stable PSCs.

Halide perovskite materials for solar cells: a theoretical review

2015 ◽  
Vol 3 (17) ◽  
pp. 8926-8942 ◽  
Author(s):  
Wan-Jian Yin ◽  
Ji-Hui Yang ◽  
Joongoo Kang ◽  
Yanfa Yan ◽  
Su-Huai Wei
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Perovskite Materials ◽  
Halide Perovskite

First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments.

scholarly journals Theoretical and experimental investigations on the bulk photovoltaic effect in lead-free perovskites MASnI3 and FASnI3

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14679-14688
Author(s):  
Liping Peng ◽  
Wei Xie
Keyword(s):  
Solar Cells ◽  
Conversion Efficiency ◽  
Photovoltaic Effect ◽  
Perovskite Solar Cells ◽  
Lead Free ◽  
Experimental Investigations ◽  
Photoelectric Conversion Efficiency ◽  
Photoelectric Conversion

Perovskite solar cells based on the lead free hybrid organic–inorganic CH3NH3SnI3 (MASnI3) and CH4N2SnI3 (FASnI3) perovskites were fabricated, and the photoelectric conversion efficiency (PCE) was assessed.

Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers

2018 ◽  
Vol 6 (4) ◽  
pp. 1809-1815 ◽  
Author(s):  
Peng Zhang ◽  
Jingxiu Yang ◽  
Su-Huai Wei
Keyword(s):  
Solar Cell ◽  
Electronic Properties ◽  
Metal Cation ◽  
First Principles ◽  
High Efficiency ◽  
Double Perovskite ◽  
Symmetry Analysis ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Atomic Orbitals

The overall electronic properties of double perovskite A2B+B3+X6 (A = Cs, B+/B3+ = metal cation, and X = halogen anion) as function of atomic orbitals and site occupation of the B+ and B3+ cations are studied by using first-principles calculations and symmetry analysis for high efficiency solar cell absorbers.

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