Electronic, elastic and optical properties of ZnGeP2 semiconductor under hydrostatic pressures

Tripathy, S.K.; Kuḿar, V.

doi:10.1016/j.mseb.2013.11.020

Cited by 54 publications

(19 citation statements)

References 51 publications

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“…A metastable tetragonal structure of anatase TiO 2 will be mechanically stable, if it satisfies the Born–Huang criteria (Liu et al ., 2014; Tripathy and Kumar, 2014; Kumar and Tripathy, 2014; Chowdhury et al ., 2016; Iuga et al ., 2007), defined as follows: …”

Section: Resultsmentioning

confidence: 99%

Structural, electronic, and mechanical properties of anatase titanium dioxide

Dash

Pandey

Chaudhary

et al. 2019

MMMS

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Purpose The purpose of this paper is to analyze various properties of anatase titanium dioxide (TiO2) nanoparticles. Further, it proposes to implement Linear Combinations of Atomic Orbitals (LCAO) basis set under the framework of density functional theory and outline how LCAO is able to provide improved results in terms of various mechanical properties rather than plane wave and other theoretical results. Design/methodology/approach This paper provides an exploratory study on anatase TiO2 by implementing OLCAO–DFT–LDA–LBFGS–EOS–PZ algorithms to find out various ground-level properties. The data so obtained are complemented by various analysis using mathematical expressions, description of internal processes occurred and comparison to others’ analytical results. Findings The paper provides some empirical insights on how mechanical properties of anatase TiO2 improved by implementing LCAO methodology. From the analysis of electronic properties, it is seen that the anatase TiO2 supports the inter band indirect transition from O-2p in valence region to Ti-3d in the conduction region. Research limitations/implications Most of the electronic properties are underestimated because a single exchange-correlation potential is not continuous across the gap. This gap can be enhanced by implementing Green’s function in place of DFT and the other way is to implement self-interaction correction. Practical implications The use of anatase TiO2 is primarily used for catalytic applications. This is also used to enhance the quality of paper in the paper industry. Additionally, this is used as a prime ingredient in cosmetic industry. Originality/value This paper fulfills an identified need to study how LCAO, another basis set, plays an important role in improving material properties.

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Section: Resultsmentioning

confidence: 99%

Structural, electronic, and mechanical properties of anatase titanium dioxide

Dash

Pandey

Chaudhary

et al. 2019

MMMS

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“…The real part ε 1 (ω) characterizes the polarization degree of medium under an external electric field. The imaginary part ε 2 (ω) corresponding to the interband electron transitions from occupied states to unoccupied states can be obtained by calculating the momentum matrix elements of the wave function, and then ε 1 (ω) can be obtained from the Kramers-Kronig correlation 32,33 . Because bulk B 4 N 4 belongs to the monoclinic system, it is necessary to consider the optical anisotropy of bulk B 4 N 4 and its corresponding monolayer B 4 N 4 .…”

Section: Mechanical Properties the Unique Crystal Structures Of Bulkmentioning

confidence: 99%

Elastic, electronic and optical properties of new 2D and 3D boron nitrides

Mei

Zhong

et al. 2020

Sci Rep

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He, Xue Du, chunmei Li & nanpu cheng ✉ The current work investigates a novel three-dimensional boron nitride called bulk B 4 n 4 and its corresponding two-dimensional monolayer B 4 n 4 based on the first-principles of density functional theory. The phonon spectra prove that bulk B 4 n 4 and monolayer B 4 n 4 are dynamically stable. The molecular dynamics simulations verify that bulk B 4 n 4 and monolayer B 4 n 4 have excellent thermal stability of withstanding temperature up to 1000 K. The calculated elastic constants state that bulk B 4 n 4 and monolayer B 4 n 4 are mechanically stable, and bulk B 4 n 4 has strong anisotropy. the theoretically obtained electronic structures reveal that bulk B 4 n 4 is an indirect band-gap semiconductor with a band gap of 5.4 eV, while monolayer B 4 n 4 has a direct band gap of 6.1 eV. The valence band maximum is mainly contributed from B-2p and N-2p orbits, and the conduction band minimum mainly derives from B-2p orbits. The electron transitions from occupied N-2p states to empty B-2p states play important roles in the dielectric functions of bulk B 4 n 4 and monolayer B 4 n 4. The newly proposed monolayer B 4 n 4 is a potential candidate for designing optoelectronic devices such as transparent electrodes due to its high transmissivity. In recent years, the physicochemical properties of boron nitrides in different crystal structures are widely studied 1. Besides the work on the four common boron nitrides, namely hexagonal boron nitride (h-BN) 2 , rhombohedral boron nitride (r-BN) 3 , cubic boron nitride (c-BN) 4 and wurtzite boron nitride (w-BN) 5 , researchers have also devoted themselves to the preparations and properties of BN nanosheets 6. Low dimensional BN nanomaterials, such as h-BN, are famous for their excellent chemical inertness and thermal stability 7. L. Li et al. studied the effect of thicknesses of h-BN on the electric field screening by electrostatic force microscopy (EFM) and theoretical calculations, and found that h-BN is excellent dielectric substrate to support two-dimensional (2D) nanomaterials such as graphene, and MoS 2 8

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“…Critical value of the shear anisotropy factor is 1 for material with no elastic anisotropy. [39] The calculated values of A for all four structures are listed in Table 2, suggesting that the materials studied here have elastic anisotropy. Also, it is observed that stannite structures are less anisotropic than the kesterite structures.…”

Section: Elastic Constantsmentioning

confidence: 82%

“…To investigate further on photon interactions with charge carriers inside the material, refractive index n(𝜔) and the extinction coefficient k(𝜔), are calculated from real and imaginary part of the dielectric function as per the relations given in ref. [39] for Ag 2 SrSnS 4 and Ag 2 SrSnSe 4 in both phases. These calculated values n(𝜔) and k(𝜔) are plotted against photon energy in Figures 5 and 6, respectively.…”

Section: Electronic Propertiesmentioning

confidence: 96%

“…The calculated values lie in the range 0.37 to 0.41, which suggests that interatomic forces are predominated by central forces and also shows the presence of ionic character in the bonding. [39] 4) Compressibility in any material along the principal axes is governed by its axial compressibility 𝜒a and 𝜒c which is calculated using relationship given in Ref. [42] The volume compressibility for all four structures is calculated and presented in Table 2.…”

Section: Elastic Constantsmentioning

confidence: 99%

See 1 more Smart Citation

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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Electronic, elastic and optical properties of ZnGeP2 semiconductor under hydrostatic pressures

Cited by 54 publications

References 51 publications

Structural, electronic, and mechanical properties of anatase titanium dioxide

Structural, electronic, and mechanical properties of anatase titanium dioxide

Elastic, electronic and optical properties of new 2D and 3D boron nitrides

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

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Electronic, elastic and optical properties of ZnGeP2 semiconductor under hydrostatic pressures

Cited by 54 publications

References 51 publications

Structural, electronic, and mechanical properties of anatase titanium dioxide

Structural, electronic, and mechanical properties of anatase titanium dioxide

Elastic, electronic and optical properties of new 2D and 3D boron nitrides

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

Contact Info

Product

Resources

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