A computational study of electronic, optical, and mechanical properties of novel Ba3SbI3 perovskite using DFT

Rahman, Md. Ferdous; Toki, Md. Naim Hasan; Islam, Md. Rasidul; Barman, Pobitra; Chowdhury, Swapnil; Rasheduzzaman, Md.; Hasan, Md. Zahid

doi:10.1007/s11082-023-05738-0

Cited by 16 publications

(2 citation statements)

References 92 publications

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“…The phonon bands for the perovskite materials of Ba 3 MBr 3 have been calculated using the GGA approximation in their cubic and orthorhombic phases, respectively . Phonon dispersion spectra (PDS) can be utilized to characterize the structural stability, phase transitions, and the influence of vibrations on the thermal and charge transport properties of a material …”

Section: Results and Discussionmentioning

confidence: 99%

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Rahman,

Kuddus

et al. 2024

Energy Fuels

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Highly efficient, stable perovskite solar cells (PSCs) are investigated using barium (Ba)-based homologous series compound materials such as Ba 3 MBr 3 (M = As, P, Sb, and N) as absorbers due to their exceptional light-absorbing and stability qualities. Despite achieving a power conversion efficiency (PCE) of approximately 25% with lead (Pb)-based perovskites, significant challenges persist due to their absorbing efficacy and environmental instability. Our study employs first-principles calculations (Density Functional Theory; DFT) and SCAPS-1D simulation to unveil the electronic, mechanical, optical, and solar cell characteristics of Ba 3 MBr 3 perovskite compounds. These compounds exhibit unique geometric structures, suitable band structures, charge density distributions, and partial density of states (PDOS), with direct band-gaps ranging from 0.532 to 0.976 eV. Investigation into the photoconversion efficiency (PCE) in solar cell structures utilizing Ba 3 MBr 3 absorbers and SnS 2 electron transport layers (ETL) reveals a peak PCE of ≈29.8% in Ba 3 PBr 3 -absorber heterostructure, with V OC of 0.720 V, J SC of 49.50 mA cm −2 , FF of 83.30%, and quantum efficiency (QE) ≥ 90% in the range of 300−1200 nm of AM1.5G spectra. The combined (DFT and SCAPS-1D) studies provide detailed insights into Ba-based perovskites and the necessary resources for fabricating highefficiency, stable inorganic PSCs for advanced photovoltaic technology.

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Section: Results and Discussionmentioning

confidence: 99%

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Rahman,

Kuddus

et al. 2024

Energy Fuels

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“…RM Matiur et al explored the structural, elastic, mechanical and optical properties of flakes-based BiOI film, combining both experimental and first-principle calculations [49]. Rahman, MF et al have calculated the structural, mechanical, elastic anisotropy, electronic, optical, and thermal properties of Ba 3 SbI 3 perovskite using first-principles-based DFT calculations, which is potential candidates of thermal barrier coating (TBC) material [50].…”

Section: Mechanical Properties and Modificationmentioning

confidence: 99%

Electrical, optical and mechanical properties of monolayer MoTe₂ for applications in wearable optoelectronic devices

Zhang,

Zhao,

et al. 2024

Phys. Scr.

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Transition metal dichalcogenides (TMDs) have excellent optical and mechanical properties and has potential application value in wearable optoelectronic response devices. In this paper, MoTe2, a representative material of TMDs, is studied by first principles calculation. The results show that the MoTe2 monolayer has a direct band gap of 1.10eV in the eigenstate, which has a strong light absorption capacity, and can produce a high concentration of photogenerated charge carriers after light absorption. The material is soft in texture and exhibits the unique mechanical properties of layered materials. The effects of biaxial strain and defects on the properties of the materials were analyzed. The results show that the biaxial compression strain can enhance the light absorption curve of the material, enhance the light absorption of the photogenerated carrier, and expand the range of its energy distribution. The tensile strain decreases the value of the photoabsorbance curve and decreases the range of energy distribution of photogenerated carriers. The Mo vacancy defect increases the absorption curve value in the low energy region and broadens the optical response range of the material. The two types of vacancy defects both induce a "discrete" distribution of photogenerated carriers. The Mo vacancy has a significant effect on the elastic modulus and anisotropy properties of the material, resulting in the material changing from ductile to brittle. When Mo vacancy is added, the spatial distribution of elastic modulus of the material also changes greatly. Therefore, MoTe2 has potential application in the field of flexible optoelectronic devices, and its performance can be controlled by stress, vacancy.

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Unlocking the lead-free new all inorganic cubic halide perovskites of Ba3MI3 (M = P, As, Sb) with efficiency above 29%

Islam,

Rahman,

Rahman

et al. 2024

J Mater Sci

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A computational study of electronic, optical, and mechanical properties of novel Ba3SbI3 perovskite using DFT

Cited by 16 publications

References 92 publications

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Electrical, optical and mechanical properties of monolayer MoTe₂ for applications in wearable optoelectronic devices

Unlocking the lead-free new all inorganic cubic halide perovskites of Ba3MI3 (M = P, As, Sb) with efficiency above 29%

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A computational study of electronic, optical, and mechanical properties of novel Ba3SbI3 perovskite using DFT

Cited by 16 publications

References 92 publications

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba3MBr3 (M = As, N, P, and Sb) Perovskites

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba3MBr3 (M = As, N, P, and Sb) Perovskites

Electrical, optical and mechanical properties of monolayer MoTe2 for applications in wearable optoelectronic devices

Unlocking the lead-free new all inorganic cubic halide perovskites of Ba3MI3 (M = P, As, Sb) with efficiency above 29%

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Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Electrical, optical and mechanical properties of monolayer MoTe₂ for applications in wearable optoelectronic devices