Theoretical investigation on structural, electronic, optical and elastic properties of TiO2, SnO2, ZrO2 and HfO2 using SCAN meta-GGA functional: A DFT study

Mazumder, Julaiba Tahsina; Mayengbam, Rishikanta; Tripathy, S.K.

doi:10.1016/j.matchemphys.2020.123474

Cited by 53 publications

(27 citation statements)

References 68 publications

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“…are the real and imaginary parts of the dielectric function, respectively. To calculate the imaginary part of the dielectric function ε 2 ω ð Þ, momentum vector is summed over the empty states using the following relation 38 :…”

Section: Optical Propertiesmentioning

confidence: 99%

Revealing the ground‐state geometry, optoelectronic, mechanical and thermodynamic behaviors, and efficiency of formamidinium mixed halide perovskites for solar cell applications

Mayengbam

Mazumder²

2022

Intl J of Energy Research

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Summary Hybrid organic‐inorganic lead halide perovskites are the revolutionary materials that have brought a new era of low‐cost and highly efficient solar cells. Generally, high‐performing perovskite solar cells incorporate formamidinium‐based lead halide perovskites. Using density functional theory, we employed generalized gradient approximation (GGA) and meta‐GGA (MGGA) exchange‐correlation functionals to investigate the structural, electronic, optical, mechanical, and thermodynamic properties of the perovskite series FAPbI3, FAPbBr2I, FAPbBrI2, and FAPbBr3. Both the functionals successfully determined the most stable structure for each mixed halide perovskite. Electronic properties such as band structure, the density of states, and effective masses have been calculated and discussed. Our estimated band gap values using MGGA functional are more close to the experiments than PBE. Optical properties of the perovskite series such as dielectric function, complex refractive index, absorption coefficient, and reflectivity have been explained in the light of photovoltaic applications. Moreover, we predicted the maximum absorber efficiency via the spectroscopic limited maximum efficiency method. FAPbI3 achieved the highest efficiency by virtue of its suitable band gap and maximum absorption. Mechanical properties have also been studied through elastic constants, elastic moduli, Pugh ratio, Poisson ratio, and other several properties, which reveal the declining flexibility of perovskites with bromine. Further, thermodynamic properties like heat capacity, Debye temperature, vibrational internal energy, vibrational entropy, thermal expansion, and thermal stability have been discussed and analyzed. Among all perovskites, the thermodynamic stability of FAPbBr2I is found superior due to strong Br‐I bonds and the tougher attraction of the ionic system in the perovskite lattice. All the results are compared with earlier reported values and found to be in fair agreement.

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Section: Optical Propertiesmentioning

confidence: 99%

Revealing the ground‐state geometry, optoelectronic, mechanical and thermodynamic behaviors, and efficiency of formamidinium mixed halide perovskites for solar cell applications

Mayengbam

Mazumder²

2022

Intl J of Energy Research

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“…Figure 9 shows the values of optical conductivity against the photon energy for all four structures are calculated using the formula given in Ref. [40] From the plot it is observed that optical conductivity started only at the respective bandgap energy of the material. Highest conductivity occurred in energy band of 6-10 eV for all structures which lies in ultraviolet region of the solar spectrum.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Device Simulation of Ag₂SrSnS₄ and Ag₂SrSnSe₄ Based Thin‐Film Solar Cells from Scratch

Srivastava

Tripathy

Lenka

et al. 2021

Advcd Theory and Sims

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The structural, optoelectronic and elastic properties of quaternary chalcogenide materials Ag 2 SrSn(S/Se) 4 in kesterite (Kes) and stannite (Sta) phases are studied using the HSE hybrid functional within the density functional theory. Ag 2 SrSnSe 4 in kesterite and stannite phases is found to have direct bandgap of 1.13 and 1.38 eV, respectively, along the high symmetry 𝚪 points. To analyze the electronic properties, PDOS for Ag 2 SrSn(S/Se) 4 in kesterite and stannite phases are studied and explained. To get more insights into the optical behavior of the materials the authors also investigate the dielectric function, refractive function, absorption spectrum, extinction coefficient, reflectivity, and optical conductivity. They also calculate the single-layer absorber efficiency of Ag 2 SrSn(S/Se) 4 in kesterite and stannite phases using the spectroscopic limited maximum efficiency (SLME) approach to predict their potential as an efficient absorber layer material in thin-film solar cells (TFSC). The SLME for Ag 2 SrSnSe 4 in kesterite and stannite phases is found to be 31.4% and 32.4%, respectively. Further, a complete solar cell device analysis with these materials as an absorber layer is carried out using the SCAPS-1D software. They found that devices with the kesterite and stannite structure of Ag 2 SrSnSe 4 have a predicted efficiency of 20.04% and 18.59%, respectively.

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“…It should be noted that RuO 2 is theoretically reported the Vicker's hardness of 23 GPa. Recently, Mazumder et al, [7] also theoretically calculated Vicker's hardness of TiO 2 , SnO 2 , ZrO 2 and HfO 2 , respectively. Following this, it was found that HfO 2 exhibited Vicker's hardness of 11.59 GPa: it has higher than TiO 2 , SnO 2 , and ZrO 2 .…”

Section: Introductionmentioning

confidence: 99%

Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques

Bovornratanaraks

Ahuja

Luo

et al. 2023

Physica B: Condensed Matter

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Theoretical investigation on structural, electronic, optical and elastic properties of TiO2, SnO2, ZrO2 and HfO2 using SCAN meta-GGA functional: A DFT study

Cited by 53 publications

References 68 publications

Revealing the ground‐state geometry, optoelectronic, mechanical and thermodynamic behaviors, and efficiency of formamidinium mixed halide perovskites for solar cell applications

Revealing the ground‐state geometry, optoelectronic, mechanical and thermodynamic behaviors, and efficiency of formamidinium mixed halide perovskites for solar cell applications

Device Simulation of Ag₂SrSnS₄ and Ag₂SrSnSe₄ Based Thin‐Film Solar Cells from Scratch

Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques

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Theoretical investigation on structural, electronic, optical and elastic properties of TiO2, SnO2, ZrO2 and HfO2 using SCAN meta-GGA functional: A DFT study

Cited by 53 publications

References 68 publications

Revealing the ground‐state geometry, optoelectronic, mechanical and thermodynamic behaviors, and efficiency of formamidinium mixed halide perovskites for solar cell applications

Revealing the ground‐state geometry, optoelectronic, mechanical and thermodynamic behaviors, and efficiency of formamidinium mixed halide perovskites for solar cell applications

Device Simulation of Ag2SrSnS4 and Ag2SrSnSe4 Based Thin‐Film Solar Cells from Scratch

Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques

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Device Simulation of Ag₂SrSnS₄ and Ag₂SrSnSe₄ Based Thin‐Film Solar Cells from Scratch