DFT and TD-DFT Studies of 1,3,5-Tris (Dipheny1amino) Benzene Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells

Mapping Intimacies ◽

10.21203/rs.3.rs-1041718/v1 ◽

2022 ◽

Author(s):

nambury surendra babu ◽

Irene Octavian Riwa

Keyword(s):

Solar Cells ◽

Energy Levels ◽

Perovskite Solar Cells ◽

Hole Transport ◽

Basis Set ◽

Frontier Molecular Orbital ◽

Benzene Derivatives ◽

Photoelectric Properties ◽

Td Dft ◽

Reorganization Energies

Abstract The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). DFT and TD/DFT with the B3LYP/6-311G basis set used for all calculations. The ground state geometry, frontier molecular orbital (FMO), photoelectric properties and reorganization energies and the absorption spectra were investigated. The energy levels of HOMO and LUMO orbitals were calculated for HTM1-HTM9, compared to all of the compounds under investigation and the spiro-OMeTAD, HTM 8 has the lowest HOMO energy level, indicating a favourable overlap with the MAPbI3 perovskite active layer.

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Progress on the Synthesis and Application of CuSCN Inorganic Hole Transport Material in Perovskite Solar Cells

Materials ◽

10.3390/ma11122592 ◽

2018 ◽

Vol 11 (12) ◽

pp. 2592 ◽

Cited By ~ 8

Author(s):

Funeka Matebese ◽

Raymond Taziwa ◽

Dorcas Mutukwa

Keyword(s):

Solar Cells ◽

Energy Levels ◽

Perovskite Solar Cells ◽

Hole Mobility ◽

Cost Effective ◽

Vital Role ◽

Hole Transport ◽

Recombination Processes ◽

Short Synthesis ◽

P Type

P-type wide bandgap semiconductor materials such as CuI, NiO, Cu2O and CuSCN are currently undergoing intense research as viable alternative hole transport materials (HTMs) to the spiro-OMeTAD in perovskite solar cells (PSCs). Despite 23.3% efficiency of PSCs, there are still a number of issues in addition to the toxicology of Pb such as instability and high-cost of the current HTM that needs to be urgently addressed. To that end, copper thiocyanate (CuSCN) HTMs in addition to robustness have high stability, high hole mobility, and suitable energy levels as compared to spiro-OMeTAD HTM. CuSCN HTM layer use affordable materials, require short synthesis routes, require simple synthetic techniques such as spin-coating and doctor-blading, thus offer a viable way of developing cost-effective PSCs. HTMs play a vital role in PSCs as they can enhance the performance of a device by reducing charge recombination processes. In this review paper, we report on the current progress of CuSCN HTMs that have been reported to date in PSCs. CuSCN HTMs have shown enhanced stability when exposed to weather elements as the solar devices retained their initial efficiency by a greater percentage. The efficiency reported to date is greater than 20% and has a potential of increasing, as well as maintaining thermal stability.

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Efficient Solution Processed CH3NH3PbI3 Perovskite Solar Cells with PolyTPD Hole Transport Layer

Zeitschrift für Naturforschung A ◽

10.1515/zna-2019-0127 ◽

2019 ◽

Vol 74 (8) ◽

pp. 665-672 ◽

Cited By ~ 4

Author(s):

Julian Höcker ◽

David Kiermasch ◽

Philipp Rieder ◽

Kristofer Tvingstedt ◽

Andreas Baumann ◽

...

Keyword(s):

Solar Cells ◽

Surface Coverage ◽

Energy Levels ◽

Perovskite Solar Cells ◽

Hole Transport ◽

Transport Layer ◽

Hole Transport Layer ◽

Perovskite Layer ◽

Solvent Engineering ◽

Highest Occupied Molecular Orbital

AbstractThe organic and hydrophobic polymer poly[N, N′-bis(4-butilphenyl)-N, N′-bis(phenyl)-benzidine] (polyTPD) represents a promising hole transport layer (HTL) for perovskite photovoltaics due to its suitable energy levels, whereby its highest occupied molecular orbital level matches well with the valence band level of methylammonium lead triiodide (CH3NH3PbI3, MAPbI3) perovskite. However, processing a perovskite layer from the solution on the surface of this organic material, is found to be difficult due to the surface properties of the latter. In this study, we evaluate efficient p-i-n type MAPbI3 perovskite solar cells employing differently processed polyTPD layers. We found that the surface coverage of the MAPbI3 perovskite layer strongly depends on the preparation method of the underlying polyTPD layer. By varying the solvents for the polyTPD precursor, its concentration, and by applying an optimised two-step perovskite deposition technique we increased both the surface coverage of the perovskite layer as well as the power conversion efficiency (PCE) of the corresponding solar cell devices. Our simple solvent-engineering approach demonstrates that no further interface modifications are needed for a successful preparation of efficient planar photovoltaic devices with PCEs in the range of 15 %–16 %.

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A–D–A-type S,N-heteropentacene-based hole transport materials for dopant-free perovskite solar cells

Journal of Materials Chemistry A ◽

10.1039/c5ta03865k ◽

2015 ◽

Vol 3 (34) ◽

pp. 17738-17746 ◽

Cited By ~ 80

Author(s):

Christopher Steck ◽

Marius Franckevičius ◽

Shaik Mohammed Zakeeruddin ◽

Amaresh Mishra ◽

Peter Bäuerle ◽

...

Keyword(s):

Solar Cells ◽

Energy Levels ◽

Power Conversion ◽

Perovskite Solar Cells ◽

Hole Transport ◽

Orbital Energy ◽

Frontier Orbital ◽

Conversion Efficiencies ◽

Frontier Orbital Energy

Heteropentacene-based A–D–A type hole transport materials with suitable frontier orbital energy levels were synthesized and used in perovskite solar cells showing power conversion efficiencies up to 11.4%.

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Performance of perovskite solar cell coated with graphene oxide as hole transport layer

Eastern-European Journal of Enterprise Technologies ◽

10.15587/1729-4061.2021.225420 ◽

2021 ◽

Vol 1 (12 (109)) ◽

pp. 36-43

Author(s):

Rustan Hatib ◽

Sudjito Soeparman ◽

Denny Widhiyanuriyawan ◽

Nurkholis Hamidi

Keyword(s):

Graphene Oxide ◽

Solar Cells ◽

Solar Cell ◽

Spin Coating ◽

Perovskite Solar Cells ◽

Hole Transport ◽

Transport Layer ◽

Degree Of Crystallinity ◽

Hole Transport Layer ◽

Photoelectric Properties

Organic metal halide perovskite has recently shown great potential for applications, as it has the advantages of low cost, excellent photoelectric properties, and high power conversion efficiency. The Hole Transport Material (HTM) is one of the most critical components in Perovskite Solar Cells (PSC). It has the function of optimizing the interface, adjusting the energy compatibility, and obtaining higher PCE. The inorganic p-type semiconductor is an alternative HTM due to its chemical stability, higher mobility, increased transparency in the visible region, and general valence band energy level (VB). Here we report the use of the Graphene Oxide (GO) layer as a Hole Transport Layer (HTL) to improve the perovskite solar cells' performance. The crystal structure and thickness of GO significantly affect the increase in solar cell efficiency. This perovskite film must show a high degree of crystallinity. The configuration of the perovskite material is FTO/NiO/GO/CH3NH3PbI3/ZnO/Ag. GO as a Hole Transport Layer can increase positively charged electrons' mobility to improve current and voltage. As a blocking layer that can prevent recombination. The GO can make the perovskite interface layer with smoother holes, and molecular uniformity occurs to reduce recombination. The method used in this study is by using spin coating. In the spin-coating process, the GO layer is coated on top of NiO with variations in the rotation of 700 rpm, 800 rpm, 900 rpm, 1,000 rpm, and 1,500 rpm. The procedure formed different thicknesses from 332.5 nm, 314.7 nm, 256.4 nm, 227.4 to 204.5 nm. The results obtained at a thickness of 227.4 nm reached the optimum efficiency, namely 15,3 %. Thus, the GO material as a Hole Transport Layer can support solar cell performance improvement by not being too thick and thin

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How to regulate energy levels and hole mobility of spiro-type hole transport materials in perovskite solar cells

Physical Chemistry Chemical Physics ◽

10.1039/c6cp03316d ◽

2016 ◽

Vol 18 (39) ◽

pp. 27073-27077 ◽

Cited By ~ 28

Author(s):

Wei-Jie Chi ◽

Ping-Ping Sun ◽

Ze-Sheng Li

Keyword(s):

Solar Cells ◽

Energy Levels ◽

Perovskite Solar Cells ◽

Hole Mobility ◽

Hole Transport

meta-Substitution is more beneficial to reduce HOMO levels compared with ortho- and para-substitution, while the hole mobility can be improved by ortho-substitution.

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DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

Applied Sciences ◽

10.3390/app9112244 ◽

2019 ◽

Vol 9 (11) ◽

pp. 2244 ◽

Cited By ~ 1

Author(s):

Ming Qiu ◽

Weiwei Pei ◽

Qiuchen Lu ◽

Zhuo Li ◽

Yuanzuo Li ◽

...

Keyword(s):

Density Functional ◽

Perovskite Solar Cells ◽

Hole Transport ◽

Frontier Molecular Orbital ◽

Functional Theory ◽

Photoelectric Properties ◽

Hole Transporting ◽

Negative Effect ◽

Hopping Model ◽

Ground State Geometry

To improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with the Marcus hopping model. The absorption spectra were calculated using time-dependent DFT. The result indicated that the increase in the conjugated chain and change in the substituted group location from meta to para cause low mobility, which has a negative effect on the hole-transporting ability.

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Novel Triarylamine-Based Hole Transport Materials: Synthesis, Characterization and Computational Investigation

Materials ◽

10.3390/ma14113128 ◽

2021 ◽

Vol 14 (11) ◽

pp. 3128

Author(s):

Laila M. Nhari ◽

Reda M. El-Shishtawy ◽

Qiuchen Lu ◽

Yuanzuo Li ◽

Abdullah M. Asiri

Keyword(s):

Solar Cells ◽

Density Functional ◽

Energy Levels ◽

Perovskite Solar Cells ◽

Phenyl Group ◽

Hole Mobility ◽

Hole Transport ◽

Thiazole Ring ◽

Computational Investigation ◽

Homo Energy

Three novel triarylamine-based electron-rich chromophores were synthesized and fully characterized. Compound 1 and Compound 2 were designed with electron-rich triphenylamine skeleton bearing two and four decyloxy groups namely, 3,4-bis(decyloxy)-N,N-diphenylaniline and N-(3,4-bis(decyloxy)phenyl)-3,4-bis(decyloxy)-N-phenylaniline, respectively. The well-known electron-rich phenothiazine was introduced to diphenylamine moiety through a thiazole ring to form N,N-bis(3,4-bis(decyloxy)phenyl)-5-(10H-phenothiazin-2-yl)thiazol−2-amine (Compound 3). These three novel compounds were fully characterized and their UV–vis absorption indicated their transparency as a favorable property for hole transport materials (HTMs) suitable for perovskite solar cells. Cyclic voltammetry measurements revealed that the HOMO energy levels were in the range 5.00–5.16 eV for all compounds, indicating their suitability with the HOMO energy level of the perovskite photosensitizer. Density functional theory (DFT) and time-dependent DFT (TD-DFT) have been used to investigate the possibility of the synthesized compounds to be utilized as HTMs for perovskite solar cells (PSCs). The computational investigation revealed that the hole mobility of Compound 1 was 1.08 × 10–2 cm2 V−1 s−1, and the substitution with two additional dialkoxy groups on the second phenyl ring as represented by Compound 2 significantly boosted the hole mobility to reach the value 4.21 × 10–2 cm2V−1 s−1. On the other hand, Compound 3, in which the third phenyl group was replaced by a thiazole-based phenothiazine, the value of hole mobility decreased to reach 5.93 × 10–5 cm2 V−1 s−1. The overall results indicate that these three novel compounds could be promising HTMs for perovskite solar cells.

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Stannite Quaternary Cu2M(M = Ni, Co)SnS4 as Low Cost Inorganic Hole Transport Materials in Perovskite Solar Cells

Energies ◽

10.3390/en13225938 ◽

2020 ◽

Vol 13 (22) ◽

pp. 5938

Author(s):

Zohreh Shadrokh ◽

Shima Sousani ◽

Somayeh Gholipour ◽

Zahra Dehghani ◽

Yaser Abdi ◽

...

Keyword(s):

Solar Cells ◽

Low Cost ◽

Energy Levels ◽

Perovskite Solar Cells ◽

Cost Effective ◽

Hole Transport ◽

Environmental Stability ◽

Perovskite Layer ◽

Earth Abundant ◽

Efficient Charge

In this study, inorganic stannite quaternary Cu2M(M = Ni, Co)SnS4 (CMTS) is explored as a low-cost, earth abundant, environmentally friendly and chemically stable hole transport material (HTM). CMTS nanoparticles were synthesized via a facile and mild solvothermal method and processed into aggregated nanoparticle inks, which were applied in n-i-p perovskite solar cells (PSCs). The results show that Cu2NiSnS4 (CNiTS) is more promising as an HTM than Cu2CoSnS4 (CCoTS), showing efficient charge injection as evidenced by considerable photoluminescence quenching and lower series resistance from Nyquist plots, as well as higher power conversion efficiency (PCE). Moreover, the perovskite layer coated by the CMTS HTM showed superior environmental stability after 200 h light soaking in 50% relative humidity, while organic HTMs suffer from a severe drop in perovskite absorption. Although the obtained PCEs are modest, this study shows that the cost effective and stable inorganic CMTSs are promising HTMs, which can contribute towards PSC commercialization, if the field can further optimize CMTS energy levels through compositional engineering.

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