scholarly journals First-Principles Study of (CsMA)NaSbX6 (MA= Methylammonium; X=Cl, Br, I) Organic-Inorganic Hybrid Double Perovskites For Optoelectronic Applications

2021 ◽  
Author(s):  
Austin Johnson ◽  
F. Gbaorun ◽  
B.A. Ikyo
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Double Perovskite ◽  
Dft Method ◽  
Optoelectronic Properties ◽  
Double Perovskites ◽  
Inorganic Hybrid ◽  
Optoelectronic Applications ◽  
High Absorption Coefficient ◽  
High Absorption

Abstract Significant interests have been drawn to organic-inorganic hybrid double perovskites towards the commercialization of Pb-free non-toxic perovskites because of their unique optoelectronic properties than their inorganic counterparts. In this study, the structural, electronic and optical properties as well as stability of (CsMA)NaSbX6(MA= methylammonium; X= Cl, Br, I) were investigated using first-principles density functional theory (DFT). Results of the DFT method reveal that the investigated compounds have tunable bandgaps, high absorption coefficients and high refractive indices. Findings also show that the iodide-based compound, (CsMA)NaSbI6 shows superior optoelectronic properties compared to the bromide and chloride- based compounds, (CsMA)NaSbBr6 and (CsMA)NaSbCl6. Specifically, results of the study predict the (CsMA)NaSbI6 organic-inorganic hybrid double perovskite to be a promising candidate for optoelectronic applications due to its high absorption coefficient (in the order of 106cm-1), dielectric constant (approx.4.43), imaginary part of the refractive index (2.83) as well as the high formation energy depicting its stability. These results can be utilized for synthesis of sustainable and non-toxic optoelectronic devices.

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

2019 ◽  
Author(s):  
Minho Kim ◽  
won june kim ◽  
Tim Gould ◽  
Eok Kyun Lee ◽  
Sébastien Lebègue ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Full Range ◽  
Van Der Waals ◽  
Dft Method ◽  
Dispersion Correction ◽  
Computational Overhead ◽  
System A ◽  
Battery Design

<p>Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system – a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.</p>

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

scholarly journals Predicted polymorph manipulation in an exotic double perovskite oxide

2019 ◽  
Vol 7 (39) ◽  
pp. 12306-12311 ◽  
Author(s):  
He-Ping Su ◽  
Shu-Fang Li ◽  
Yifeng Han ◽  
Mei-Xia Wu ◽  
Churen Gui ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Perovskite Oxide ◽  
Functional Theory ◽  
First Time ◽  
Perovskite Type

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.

Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers

2018 ◽  
Vol 6 (4) ◽  
pp. 1809-1815 ◽  
Author(s):  
Peng Zhang ◽  
Jingxiu Yang ◽  
Su-Huai Wei
Keyword(s):  
Solar Cell ◽  
Electronic Properties ◽  
Metal Cation ◽  
First Principles ◽  
High Efficiency ◽  
Double Perovskite ◽  
Symmetry Analysis ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Atomic Orbitals

The overall electronic properties of double perovskite A2B+B3+X6 (A = Cs, B+/B3+ = metal cation, and X = halogen anion) as function of atomic orbitals and site occupation of the B+ and B3+ cations are studied by using first-principles calculations and symmetry analysis for high efficiency solar cell absorbers.

scholarly journals New van der Waals Heterostructures Based on Borophene and Rhenium Sulfide/Selenide for Photovoltaics: An Ab Initio Study

2021 ◽  
Vol 11 (24) ◽  
pp. 11636
Author(s):  
Michael M. Slepchenkov ◽  
Dmitry A. Kolosov ◽  
Olga E. Glukhova
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Materials Science ◽  
Van Der Waals ◽  
Optoelectronic Properties ◽  
Visible Range ◽  
Van Der Waals Heterostructures ◽  
Uv Detectors ◽  
High Absorption Coefficient ◽  
Rhenium Sulfide

One of the urgent tasks of modern materials science is the search for new materials with improved optoelectronic properties for various applications of optoelectronics and photovoltaics. In this paper, using ab initio methods, we investigate the possibility of forming new types of van der Waals heterostructures based on monolayers of triangulated borophene, and monolayers of rhenium sulfide (ReS), and rhenium selenide (ReSe2), and predict their optoelectronic properties. Energy stable atomic configurations of borophene/ReS2 and borophene/ReSe2 van der Waals heterostructures were obtained using density functional theory (DFT) calculations in the Siesta software package. The results of calculating the density of electronic states of the obtained supercells showed that the proposed types of heterostructures are characterized by a metallic type of conductivity. Based on the calculated optical absorption and photocurrent spectra in the wavelength range of 200 to 2000 nm, it is found that borophene/ReS2 and borophene/ReSe2 heterostructures demonstrate a high absorption coefficient in the near- and far-UV(ultraviolet) ranges, as well as the presence of high-intensity photocurrent peaks in the visible range of electromagnetic radiation. Based on the obtained data of ab initio calculations, it is predicted that the proposed borophene/ReS2 and borophene/ReSe2 heterostructures can be promising materials for UV detectors and photosensitive materials for generating charge carriers upon absorption of light.

scholarly journals Nanoleite: a new semiconducting carbon allotrope predicted by density functional theory

RSC Advances ◽  
2020 ◽  
Vol 10 (64) ◽  
pp. 38782-38787
Author(s):  
Ru Li ◽  
Larry A. Burchfield ◽  
Khalid Askar ◽  
Mohamed Al Fahim ◽  
Hamdan Bin Issa Al Nahyan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Absorption Coefficient ◽  
Density Functional ◽  
Visible Spectral Range ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Solar Cell Application ◽  
High Absorption Coefficient ◽  
High Absorption

A new carbon allotrope with an indirect bandgap of 2.06 eV has been predicted by density functional theory, which has a high absorption coefficient in the visible spectral range that is suitable for solar cell application.

scholarly journals First-Principles Study of Optoelectronic Properties of the Noble Metal (Ag and Pd) Doped BiOX (X = F, Cl, Br, and I) Photocatalytic System

Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 198 ◽  
Author(s):  
Shixiong Zhou ◽  
Tingting Shi ◽  
Zhihong Chen ◽  
Dmitri Kilin ◽  
Lingling Shui ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
First Principles ◽  
Density Functional ◽  
Optoelectronic Properties ◽  
Mulliken Charge ◽  
Light Spectrum ◽  
Full Spectrum ◽  
Electronegativity Difference ◽  
Type Semiconductor

To explore the photocatalytic performances and optoelectronic properties of pure and doped bismuth oxyhalides D-doped BiOX (D = Ag, Pd; X = F, Cl, Br, I) compounds, their atomic properties, electronic structures, and optical properties were systematically investigated using first-principles calculations. In previous experiments, the BiOX (X = Cl, Br) based system has been observed with enhanced visible light photocatalytic activity driven by the Ag dopant. Our calculations also show that the potential photocatalytic performance of Ag-doped BiOCl or BiOBr systems is enhanced greatly under visible light, compared with other Pd-doped BiOX (X = Cl, Br) compounds. Furthermore, it is intriguing to find that the Pd-doped BiOF compound has strong absorption over the infrared and visible light spectrum, which may offer an effective strategy for a promising full spectrum catalyst. Indicated by various Mulliken charge distributions and different impurity states in the gap when Ag or Pd was doped in the BiOX compounds, we notice that all D-doped BiOXs exhibit a p-type semiconductor, and all impurity levels originated from the D-4d state. The charge transfer, optoelectronic properties, and absorption coefficients for photocatalytic activities among D-doped BiOX photocatalysts caused by the electronegativity difference of halide elements and metal atoms will finally affect the photocatalytic activity of doped BiOX systems. Therefore, it is significant to understand the inside physical mechanism of the enhanced Ag/Pd-doped BiOX photocatalysts through density functional theory.

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