Optical Properties of Zn2Mo3O8: Combination of Theoretical and Experimental Study

Biswas, Tathagata; Ravindra, Pramod; Athresh, Eashwer; Ranjan, Rajeev; Avasthi, Sushobhan; Jain, Manish

doi:10.1021/acs.jpcc.7b07473

Cited by 22 publications

(16 citation statements)

References 49 publications

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“…[26] we reported temperature-dependent phonon-assisted optical spectra of Si, diamond, and GaAs based on this method; Refs. [46], [47] and [48] applied this method to the dielectric function of Zn 2 Mo 3 O 8 , metallic hydrogen, and BaSnO 3 , respectively; Ref. [23] used this technique to compute GW quasiparticle band gaps at finite temperature for diamond, BN, SiC, Si, AlP, ZnO, GaN, ZnS, GaP, AlAs, ZnSe, CdS, GaAs, Ge, AlSb, CdSe, ZnTe, and CdTe; Ref.…”

Section: Introductionmentioning

confidence: 99%

Theory of the special displacement method for electronic structure calculations at finite temperature

Zacharias

Giustino

2020

Phys. Rev. Research

100

123

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Calculations of electronic and optical properties of solids at finite temperature including electronphonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging methodologies in this area, we recently proposed a new approach to compute optical spectra at finite temperature including phonon-assisted quantum processes via a single supercell calculation [Zacharias and Giustino, Phys. Rev. B 94, 075125 (2016)]. In the present work we considerably expand the scope of our previous theory starting from a compact reciprocal space formulation, and we demonstrate that this improved approach provides accurate temperature-dependent band structures in three-dimensional and two-dimensional materials, using a special set of atomic displacements in a single supercell calculation. We also demonstrate that our special displacement reproduces the thermal ellipsoids obtained from X-ray crystallography, and yields accurate thermal averages of the mean-square atomic displacements. At a more fundamental level, we show that the special displacement represents an exact single-point approximant of an imaginary-time Feynman's path integral for the lattice dynamics. This enhanced version of the special displacement method enables non-perturbative, robust, and straightforward ab initio calculations of the electronic and optical properties of solids at finite temperature, and can easily be used as a post-processing step to any electronic structure code. To illustrate the capabilities of this method, we investigate the temperature-dependent band structures and atomic displacement parameters of prototypical nonpolar and polar semiconductors and of a prototypical two-dimensional semiconductor, namely Si, GaAs, and monolayer MoS2, and we obtain excellent agreement with previous calculations and experiments. Given its simplicity and numerical stability, the present development is suited for high-throughput calculations of band structures, quasiparticle corrections, optical spectra, and transport coefficients at finite temperature.

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Section: Introductionmentioning

confidence: 99%

Theory of the special displacement method for electronic structure calculations at finite temperature

Zacharias

Giustino

2020

Phys. Rev. Research

100

123

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“…Therefore, the field of optical materials has been exploring how to develop new compounds with tunable photophysical properties or enhanced (hyper)polarizabilities for a long time. [4][5][6] So far, researchers have successfully recognized a variety of molecules with exciting optical properties, including inorganic complexes, [7][8][9] organic molecules, [10][11][12][13] metal clusters, 14,15 doped polarizable electrides, 16,17 and even macrocyclic compounds with special topology, 6,18,19 and applied some of them into practice. Among them, the conjugated organic chromophores with electron donating and electron accepting groups at both ends were one of the most popular optical units, partially due to their convenient structural tailoring.…”

Section: Introductionmentioning

confidence: 99%

Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound

Hua¹,

Liu²,

Tian³

2021

Preprint

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The photophysical property and optical nonlinearity of an electronic push-pull mesoionic compond, 2-(4-trifluoromethophenyl)-3-methyl-4-(4-methoxyphenyl)-1,3-thiazole-5-thiolate were theoretically investigated with a reliable computing strategy. The essence of the optical properties were then explored through a variety of wave function analysis methods, such as the natural transition orbital analysis, hole-electron analysis, (hyper)polarizability density analysis, decomposition of the (hyper)polarizability contribution by numerical integration, and (hyper)polarizability tensor analysis, at the level of electronic structures. The influence of the electric field and solvation on the electron absorption spectra and (hyper)polarizabilities of the molecule are highlighted and clarified. This work will help people to understand the influence of external field wavelength and solvent on the optical properties of mesoionic-based molecules, and provide a theoretical reference for the rational design of chromophores with adjustable properties in the future.

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“…On the aspect of electronic band structure of b-(Al x Ga 1Àx ) 2 O 3 , both GGA and HSE calculations were performed in terms of first principles, which has been widely employed to predict a variety of electronic, optical, and magnetic properties of polycrystalline oxide semiconductors. [24][25][26][27][28] The specific electronic band structures of the alloy films with composition of x ¼ 0 and x ¼ 0.5 are shown in Figs. 3(a) and 3(b), respectively.…”

mentioning

confidence: 99%

Identification and modulation of electronic band structures of single-phase β-(AlxGa1−x)2O3 alloys grown by laser molecular beam epitaxy

Chen

et al. 2018

Applied Physics Letters

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Optical Properties of Zn₂Mo₃O₈: Combination of Theoretical and Experimental Study

Cited by 22 publications

References 49 publications

Theory of the special displacement method for electronic structure calculations at finite temperature

Theory of the special displacement method for electronic structure calculations at finite temperature

Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound

Identification and modulation of electronic band structures of single-phase β-(AlxGa1−x)2O3 alloys grown by laser molecular beam epitaxy

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