Article
Chemistry, Multidisciplinary
Yunhai Zhao, Shuo Chen, Muhammad Ishaq, Michel Cathelinaud, Chang Yan, Hongli Ma, Ping Fan, Xianghua Zhang, Zhenghua Su, Guangxing Liang
Summary: The double gradient bandgap absorber has the potential to enhance carrier collection and improve the performance of solar cells. This study successfully achieved a double gradient bandgap structure in CZTSSe absorber by spin-coating K2S solution during the preparation process, and the position and depth of the bandgap minimum could be controlled. The high-efficiency CZTSSe device achieved a promising efficiency of 13.70%.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Engineering, Environmental
Ting Nie, Junjie Yang, Zhimin Fang, Zhuo Xu, Xiaodong Ren, Xu Guo, Tao Chen, Shengzhong (Frank) Liu
Summary: In this study, a novel amino acid alkylamine, 5-aminolevulinic acid hydrochloride (ALH), was introduced as an additive to enhance the performance of wide-bandgap perovskite solar cells (WBG PSCs). The ALH effectively modulates perovskite crystallization, reduces voltage loss, and suppresses photo-induced phase segregation. The ALH-based PSCs achieve a high power conversion efficiency (PCE) of 21.13% and exhibit improved air and thermal stability.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Rajendra Kumar Gunasekaran, Jina Jung, Sung Woong Yang, Jungchul Yun, Yeonghun Yun, Devthade Vidyasagar, Won Chang Choi, Chang-Lyoul Lee, Jun Hong Noh, Dong Hoe Kim, Sangwook Lee
Summary: Mixed tin-lead perovskites suffer from structural instability and rapid tin oxidation. The study investigates the role of triple cations in mixed Sn-Pb iodides and identifies a promising composition window of (FA(0.6-x)MA(0.4)Cs(x))Sn0.6Pb0.4I3 (0 <= x <= 0.1) through phase, photoluminescence, and stability evaluations. Solar cells with the optimal composition demonstrate a power conversion efficiency of over 22% and hold potential for narrow-bandgap perovskite solar cell development.
Article
Chemistry, Physical
Jie Xu, Suresh Kumar Podapangi, Sathy Harshavardhan Reddy, Luigi Angelo Castriotta, Aldo Di Carlo, Thomas M. Brown
Summary: This study investigates the performance of perovskite solar cells (PSCs) under indoor and outdoor light conditions, and finds that the bromine content has a significant effect on the bandgap of the cells. By analyzing the crystal structure, morphology, and optoelectronic properties, the study proposes key parameters and threshold values for achieving indoor efficiencies greater than 25%. This research provides useful insights for the development of improved PSCs for indoor applications.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Shiqi Shan, Chang Xu, Haotian Wu, Benfang Niu, Weifei Fu, Lijian Zuo, Hongzheng Chen
Summary: This study proposes a combined method of nonstoichiometric composition and post-cation exchange to improve the morphology and phase stability of CsPbI2Br IPSCs, leading to a record efficiency of 17.80%. Excessive PbI2 regulates the film crystallization, resulting in a high-quality perovskite film with enlarged grains. Additionally, cation exchange induced by depositing formamidinium iodide further improves the device efficiency and stability.
ADVANCED ENERGY MATERIALS
(2023)
Article
Polymer Science
Shengwei Shen, Qisheng Tu, Hongxin Tao, Yunlong Ma, Qingdong Zheng
Summary: Wide-bandgap polymers based on two different electron-deficient units are designed and synthesized for efficient nonfullerene solar cells, achieving a best power conversion efficiency (PCE) of 12.56%. The incorporation of electron-deficient units into the polymer backbones leads to large optical bandgaps and low-lying highest occupied molecular orbital (HOMO) energy levels, which are compatible with the nonfullerene acceptor L8-BO. The alkyl chains on the polymer backbones can also influence the molecular packing and charge transport properties.
Review
Chemistry, Multidisciplinary
Suxiang Ma, Hao Zhang, Kui Feng, Xugang Guo
Summary: All-polymer solar cells have shown excellent mechanical flexibility and device stability compared to other organic solar cells. This review summarizes the recent progress of polymer acceptors based on electron-deficient building blocks, and discusses the structure-property correlations and the development of new building blocks for efficient all-polymer solar cells.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Yunxuan Cao, Hongliang Liu, Fangliang Gao, Dongyang Li, Ling Xiang, Jinwei Gao, Peng Gao, Yong Zhang, Shuti Li
Summary: In this study, the crystallization kinetics evolution of triple-cation hybrid halide wide bandgap perovskites was controlled by using potassium iodide (KI) additive and solvent annealing method. The interface was modified with phenethylammonium iodide (PEAI) to enhance the electron collection efficiency and reduce non-radiative recombination. As a result, the photovoltaic performance of the solar cells significantly improved, achieving an impressive power conversion efficiency of 15.7%.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Applied
Jiayu You, Hongyu Bian, Meng Wang, Xinghong Cai, Chunmei Li, Guangdong Zhou, Hao Lu, Changxiang Fang, Jia Huang, Yanqing Yao, Cunyun Xu, Qunliang Song
Summary: This work proposes an eco-friendly glucose as an interface modifier for HTL-free Sn-Pb perovskite solar cells, which enhances the wettability of indium tin oxide and improves the quality of perovskite films. The optimized device shows an efficiency over 21%, high open-circuit voltage, and enhanced stability, outperforming the control device.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Bo Chen, Zhenhua Yu, Arthur Onno, Zhengshan Yu, Shangshang Chen, Jiantao Wang, Zachary C. Holman, Jinsong Huang
Summary: This paper reports on a bifacial all-perovskite tandem structure that achieves an equivalent efficiency of 29.3% under a back-to-front irradiance ratio of 30. By embedding a light-scattering micrometer-sized particle layer and using a nonacidic hole transport layer, the efficiency of semitransparent Pb-Sn cells is increased from 15.6% to 19.4%, enabling the fabrication of efficient bifacial all-perovskite tandem devices.
Article
Chemistry, Physical
Jie Zhou, Huihang Qiu, Tianyu Wen, Zhilong He, Can Zou, Yang Shi, Lei Zhu, Chun-Chao Chen, Gang Liu, Shuang Yang, Feng Liu, Zhibin Yang
Summary: It has been found that the instability of Sn-based narrow-bandgap perovskite solar cells (PSCs) is caused by the reaction between the commonly used acidic hole transporting material PEDOT:PSS and the indispensable basic additive SnF2 in the perovskite layer. By controlling the acidity of PEDOT:PSS through aqueous ammonia, the photostability of the NBG PSCs is significantly improved, leading to an efficiency of 22.0% that can be maintained after 800 h illumination. The corresponding all-perovskite tandem cells also exhibit stable efficiency after 560 h illumination.
ADVANCED ENERGY MATERIALS
(2023)
Article
Polymer Science
Shengwei Shen, Qisheng Tu, Hongxin Tao, Yunlong Ma, Qingdong Zheng
Summary: By incorporating electron-deficient units into the polymer backbone, two wide-bandgap polymer donors were synthesized. One of the polymers showed enhanced crystallinity and favorable molecular orientation when blended with a specific nonfullerene acceptor, leading to improved performance of the corresponding polymer solar cell.
Article
Materials Science, Multidisciplinary
Zhimin Fang, Lingbo Jia, Nan Yan, Xiaofen Jiang, Xiaodong Ren, Shangfeng Yang, Shengzhong (Frank) Liu
Summary: In this study, an in situ defect passivation strategy was proposed to reduce nonradiative recombination and minimize open-circuit voltage loss in wide-bandgap inverted perovskite solar cells. The proton-transfer-induced passivation effectively improved the power conversion efficiency and photostability of the cells.
Article
Energy & Fuels
Taro Kuwano, Ryoji Katsube, Kenji Kazumi, Yoshitaro Nose
Summary: The study revealed that the formation of Cu3P at the interface between Cu and ZnSnP2 helps to enhance the current density in ZnSnP2 solar cells, prevents roll-over of J-V curves, and achieves the highest efficiency of 3.87%. It is concluded that Cu3P is a promising back buffer material for ZnSnP2 solar cells due to its alignment with ZnSnP2 in terms of band and lattice structures.
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2021)
Article
Energy & Fuels
Zhuoxin Li, Xing Li, Xuzheng Feng, Xianggang Chen, Jieqiong Chen, Xiaoxia Cui, Sijia La, Zhengbo Yuan, Zhao Zhang, Xuanyu Wang, Jiahong Pan, Xuepeng Liu, Songyuan Dai, Molang Cai
Summary: By introducing p-toluene sulfonate (p-TS), the phase segregation in wide-bandgap perovskite solar cells can be effectively suppressed, resulting in improved crystallinity and passivation of defect states, leading to a significant increase in power conversion efficiency.
Article
Chemistry, Physical
Yong-Seok Choi, Sara I. R. Costa, Nuria Tapia-Ruiz, David O. Scanlon
Summary: The development of high-power anode materials for Na-ion batteries is hindered by the low electrical conductivity and poor structural stability of Na2Ti3O7. Approaches such as aliovalent doping and hydrogenation/hydrothermal treatments have been proposed to overcome these drawbacks, but the intrinsic defect chemistry of Na2Ti3O7 is still not well understood. This study employs hybrid density functional theory calculations to investigate the native defect chemistry of Na2Ti3O7 and provides insights on the interplay between defects, structural phase transitions, and electrical conductivity.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Kazuki Morita, Matthias J. Golomb, Miguel Rivera, Aron Walsh
Summary: Polarons are localized excess charge in materials, especially transition metal oxides, which are of fundamental interest for photochemical and electrochemical reactions. This study focuses on the model system rutile TiO2 and investigates the effect of impurity doping on polaron formation. Additionally, two metal-organic frameworks (MOFs), MIL-125 and ACM-1, are compared to TiO2, demonstrating the influence of ligands and connectivity on polaron mobility.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Kasper Tolborg, Aron Walsh
Summary: The researchers investigated the tetragonal-to-cubic phase transition of ZrO2 at high temperatures using anharmonic lattice dynamics and molecular dynamics simulations. They found that the stability of cubic zirconia cannot be solely explained by anharmonic stabilization, but may also involve spontaneous defect formation and entropic stabilization, which is responsible for its superionic conductivity at elevated temperatures.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Zhenzhu Li, Ji-Sang Park, Alex M. M. Ganose, Aron Walsh
Summary: Polytypes formed during the growth of metal halide perovskites can affect the formation of face-sharing sequences in corner-sharing octahedral networks. The electronic properties of these structures, such as the 6H and 12R phases, are related to the fraction and stacking order of the face-sharing layers. The bandgaps of the polytypes change from indirect to direct as they evolve from pure hexagonal (2H) to cubic (3C) phases. The large band gap bowing in the CsPbI3 family is attributed to long-range electronic interactions between octahedral building blocks rather than orbital mixing at the atomic level. Carrier velocity remains high, but Fermi surface analysis shows a decrease in dimensionality from 3D to 2D in commonly observed polytypes, indicating a blocking effect and anisotropic transport, which has implications for solar cells and other optoelectronic devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Seung-Jae Shin, Jamie W. W. Gittins, Matthias J. J. Golomb, Alexander C. C. Forse, Aron Walsh
Summary: The electrochemical interface of Cu-3(HHTP)(2) with an organic electrolyte was investigated using simulations and experimental measurements. The excess charges mainly formed on the organic ligand, and cation-dominated charging mechanisms led to greater capacitance. By changing the ligand, the spatially confined electric double-layer structure and self-diffusion coefficients of in-pore electrolytes were improved. The performance of MOF-based supercapacitors can be controlled by modifying the ligating group.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Energy & Fuels
Jiayi Cen, Bonan Zhu, David O. Scanlon
Summary: In this study, ab initio random structure searching (AIRSS) was used to accelerate materials discovery of the Li-Ni-O phase space. The study discovered structures (such as LiNiO2) displaying dynamic Jahn-Teller effects and a thermodynamically stable Li2Ni2O3 phase. Additionally, many dynamically stable structures close to the convex hull were encountered, confirming the presence of metastable Li-Ni-O phases and revealing their structures and properties. This work will facilitate the identification of Li-Ni-O phases in future experiments and address the challenges in synthesizing these phases.
JOURNAL OF PHYSICS-ENERGY
(2023)
Article
Chemistry, Physical
Kanta Ogawa, Hajime Suzuki, Aron Walsh, Ryu Abe
Summary: Three novel bismuth-based layered oxyiodides with increased water oxidation activity under visible light were reported. The electronic structure of these compounds is controlled by the Bi-Bi interaction, resulting in enhanced photoabsorption and reduced band gap. This research not only provided new photocatalysts for water splitting, but also offered a pathway to control the optoelectronic properties of lone-pair semiconductors.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Shanti M. Liga, Sean R. Kavanagh, Aron Walsh, David O. Scanlon, Gerasimos Konstantatos
Summary: Lead toxicity and poor stability hinder the commercialization of metal-halide perovskite solar cells. This study explores the use of Ti(IV) and Sn(IV) as alternatives to replace Pb(II), with Ti(IV) perovskites being unstable in air and Sn(IV) perovskites showing good stability in ambient conditions. The research focuses on mixed titanium-tin bromide and iodide double perovskites, finding that these mixtures exhibit higher stability at high percentages of Sn, with bromide compositions demonstrating greater stability compared to iodides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Xia Liang, Johan Klarbring, William J. Baldwin, Zhenzhu Li, Gabor Csanyi, Aron Walsh
Summary: Metal halide perovskites are classified as soft semiconductors with flexible corner-sharing octahedral networks and polymorphous nature. A quantitative analysis of structural dynamics in perovskite crystals is achieved through molecular dynamics simulations. A machine learning force field is trained for methylammonium lead bromide and used to reproduce stable phases and identify symmetry-breaking effects. The structural dynamics descriptors and Python toolkit can be applied to perovskites and complex compositions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Bastien F. Grosso, Daniel W. Davies, Bonan Zhu, Aron Walsh, David O. Scanlon
Summary: Building on previous research on metal oxide and metal halide perovskites, this study focuses on the largely unexplored realm of metal nitride perovskites. Through extensive computational screening, the researchers predict 12 stable nitride perovskite materials with significant electric polarization and low predicted switching electric field, making them attractive for ferroelectric memory devices. Promising compositions include YMoN3, YWN3, ZrTaN3, and LaMoN3.
Article
Chemistry, Physical
Katarina Brlec, Christopher N. Savory, David O. Scanlon
Summary: Utilising photocatalytic water splitting is crucial for producing green hydrogen and reducing the carbon footprint of this important chemical feedstock. This study employs density functional theory (DFT) to gain insights into the photocatalytic performance of a promising photocatalyst, Y2Ti2O5S2, from first principles. The study evaluates eleven non-polar clean surfaces at the generalised gradient approximation level and further considers the (001), (101), and (211) surfaces at the hybrid-DFT level to determine their band alignments. The study also establishes relevant optoelectronic bulk properties using a combination of hybrid-DFT and many-body perturbation theory.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Adair Nicolson, Sean R. Kavanagh, Christopher N. Savory, Graeme W. Watson, David O. Scanlon
Summary: Copper-chalcogenides are prospective materials for thin film solar cells due to their desirable electronic properties and defect tolerance. In this study, we investigate the optoelectronic properties of Cu2SiSe3 and find that it exhibits a direct bandgap of 1.52 eV and a maximum efficiency of 30% for a 1.5 μm-thick film at the radiative limit. The formation energies of intrinsic defects are calculated, revealing that the dominant defect species is the p-type copper vacancy, which forms a perturbed host state. Overall, we propose further investigation of Cu2SiSe3 as a potential defect-tolerant photovoltaic absorber.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Luisa Herring Rodriguez, Kieran B. Spooner, Maud Einhorn, David O. Scanlon
Summary: This study investigates the thermoelectric properties of the ternary wide band semiconductor Sr2Sb2O7, which has high thermal stability and shows potential as a high-performance n-type oxide thermoelectric. The maximum ZT value of 0.71 at 1400K was obtained when the material was nanostructured to 10 nm.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Alexander G. Squires, David O. Scanlon
Summary: Suppressing short-range ordering in disordered rock salt lithium-ion cathode materials is important for their commercialization. This study investigates the effect of many-component cation substitution on the suppression of short-range ordering using cluster-expansion-driven Monte Carlo simulations. The results show that many-cation substitution is effective in suppressing short-range ordering, but its effectiveness decreases with an increase in the number of transition metals or the size of the lithium diffusion network.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jiayi Cen, Bonan Zhu, Sean R. Kavanagh, Alexander G. G. Squires, David O. O. Scanlon
Summary: By modifying synthesis conditions, the ordered arrangement of LiMn1.5Ni0.5O4 can be tuned, but it also affects the oxygen and Mn3+ stoichiometries, making it difficult to optimize performance. This study investigates all intrinsic defects in P4(3)32 LMNO and finds that majority of defects are associated with small polarons formation. The tendency for cation disorder can be explained by the low formation energy of the antisite defects and their stoichiometric complexes. The intrinsic Fermi level of LMNO varies under different oxygen conditions. This work provides insights for defect-controlled synthesis and explains experimental observations.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
