First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3

Zhang, Ping; Chen, Baishu; Zhu, Wenxia; Wang, Chang; Zhang, Wei; Li, Yuanzuo; Liu, Weilong

doi:10.1140/epjb/e2020-10082-9

Cited by 19 publications

(6 citation statements)

References 38 publications

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“…Similar features were obtained with the DFT + U scheme with a U eff value of 6.5 for the Ba and Zr atoms (Figure S1, Supporting Information). From the band structure (Figure 2b), the direct bandgap of BaZrS 3 at the Γ point on the Brillouin zone is predicted as 1.74 eV, which is consistent with previous experimental (1.74−1.75 eV) 15,21 and theoretical (1.70−1.85 eV) 15,20,32 results. The direct bandgap of BaZrS 3 makes it promising for PV applications as it enhances optical transitions between the valence and conduction bands.…”

Section: Resultssupporting

confidence: 90%

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Eya

Dzade

2023

ACS Appl. Energy Mater.

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Chalcogenide perovskites (CPs) have recently emerged as attractive thermally and chemically stable candidates to overcome the inherent instability and toxicity issues of the conventional hybrid organic–inorganic halide perovskites (OIHPs). However, before further progress can be made in CP thin-film photovoltaic (PV) cells, there is a need to gain fundamental insights into their bulk, surface, and interfacial properties. Herein, we employed density functional theory (DFT) calculations to systematically characterize the bulk (structural, electronic, and optical), surface (compositions, relative stabilities, crystal morphology, and work function), and interfacial (energy band alignment) properties of BaZrS3, one of the most promising members of the CP family. BaZrS3 is found to exhibit a direct bandgap of 1.74 eV with small photocarrier effective masses, high absorption coefficient (∼105 cm–1), low reflectivity (22%), and low refractive index (2.75), all of which are desirable characteristics for efficient PV applications. Comprehensive analyses of the structures, compositions, and relative stabilities of the low-Miller-index surfaces of BaZrS3 revealed that the (010), (100), and (111) surfaces are the most stable surfaces, which are also largely expressed in the Wulff-constructed equilibrium crystal morphology of BaZrS3. Based on the computed ionization potential (IP) and electron affinity (EA), we have constructed a vacuum-aligned energy band diagram of BaZrS3 with commonly used hole- and electron-transport materials (HTMs and ETMs, respectively). CuI (HTM) and CdS (ETM) are predicted as the best heterojunction materials to form favorable alignment (staggered type II) with optimum band offsets with the BaZrS3(111) surface for efficient charge-carrier separation and improved solar cell performance. Our results show great promise for developing more efficient and stable BaZrS3-based chalcogenide perovskite solar cells.

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Section: Resultssupporting

confidence: 90%

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Eya

Dzade

2023

ACS Appl. Energy Mater.

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“…Chalcogenide perovskite BaZrS 3 belongs to the orthorhombic “distorted perovskite” structure, similar to that of the GdFeS 3 type (space group Pnma ) (see Figure S1 of the Supporting Information). The optimized lattice parameters match the experimentally reported values rather well , and previous theoretical works. − To study Ti alloying on BaZrS 3 perovskite materials, we designed two different configurations by adopting 2 × 2 × 2 and 3 × 3 × 2 supercells that contain 40 and 80 atoms (see Figure S1 of the Supporting Information). One Zr atom replaced within the supercells gave dopant concentrations of 12.5 and 6.25%.…”

Section: Resultssupporting

confidence: 75%

Ti Alloying as a Route to BaZrS₃ Chalcogenide Perovskite with Enhanced Photovoltaic Performance

Kanoun

Haq

Kanoun³

et al. 2023

Energy Fuels

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This research focuses on the impact of Ti doping on the band gaps and optoelectronic performance of BaZrS3. The study aims to systematically analyze this influence using computational methods and investigates the electronic structures and optical properties of BaZrS3 with varying Ti concentrations. The results reveal that, as the Ti concentration increases, the band gap of BaZrS3 gradually decreases, following a quasi-linear relationship. Specifically, at 6.25 and 12.5% Ti integration into the perovskite lattice, the band gap values decrease to 1.61 and 1.53 eV, respectively. Furthermore, Ti substitution at Zr sites leads to improved absorption peaks in the visible region. This study holds significant implications because it contributes to understanding the potential of Ti alloying in tailoring the band gap and enhancing the optoelectronic performance of BaZrS3. These findings have practical relevance for the development of efficient solar cells. Numerical analysis using the SCAPS-1D device simulator is performed to evaluate the performance of pristine and Ti-doped BaZrS3-based devices. The computed alloys demonstrate desirable qualities for photovoltaic applications, achieving cell efficiencies ranging from 21 to 24% for an optimum layer thickness of 1000 nm. Notably, the highest efficiency of 24.86% is achieved with 12.5% Ti doping. Overall, this research provides valuable insights into the effects of Ti doping on BaZrS3 and highlights the potential of Ti alloying as a strategy to improve the optoelectronic properties of this material. These findings pave the way for further exploration and development of Ti-doped BaZrS3 as a promising candidate for efficient solar cell applications.

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“…26 In addition, theoretical prediction is applied to reveal the defect tolerance, and mechanical, thermal, and thermoelectric properties of BaZrS 3 . 11,[27][28][29] BaZrSe 3 is predicted to be a stable promising material for solar cell applications. 30 The pressure-induced impact on the electronic and optical properties of AZrS 3 (A = Ca, Sr, and Ba) was been studied by Arnab et al 31 and their excitonic properties were further explored.…”

Section: Introductionmentioning

confidence: 99%

“…According to the reported literature, most experimental and theoretical works mainly focused on the structure and optoelectronic properties of BaZrS 3 , 11,[18][19][20]22,28,29,40,41 and some theoretical computations were conducted to study the stability and properties of AB(S/Se) 3 , such as CaZrS 3 , 43 SrZrS 3 , 33 CaZrSe 3 , 12,34 BaZrSe 3 , 30 CaHfSe 3 , 12 and SrHfSe 3 . 16 To date, few experimental and theoretical studies have been conducted to examine the fundamental physical properties of different phases of Zr-based chalcogenide perovskites AZrS 3Àx Se x (A = Ca, Sr, and Ba; x = 0, 1, 2, 3).…”

Section: Introductionmentioning

confidence: 99%

Computational study of the fundamental properties of Zr-based chalcogenide perovskites for optoelectronics

Liu

Peng

2023

Phys. Chem. Chem. Phys.

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First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3

Cited by 19 publications

References 38 publications

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Ti Alloying as a Route to BaZrS₃ Chalcogenide Perovskite with Enhanced Photovoltaic Performance

Computational study of the fundamental properties of Zr-based chalcogenide perovskites for optoelectronics

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First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3

Cited by 19 publications

References 38 publications

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics

Ti Alloying as a Route to BaZrS3 Chalcogenide Perovskite with Enhanced Photovoltaic Performance

Computational study of the fundamental properties of Zr-based chalcogenide perovskites for optoelectronics

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Product

Resources

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Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS₃ Chalcogenide Perovskite for Photovoltaics

Ti Alloying as a Route to BaZrS₃ Chalcogenide Perovskite with Enhanced Photovoltaic Performance