DFT investigations on optoelectronic spectra and thermoelectric properties of barium cadmium disulphide (BaCdS2)

Kumar, Sachin; Kumar, Naveen; Yadav, Kamna; Kumar, Arvind; Singh, Rishi Pal

doi:10.1016/j.ijleo.2019.163797

Cited by 23 publications

(11 citation statements)

References 22 publications

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“…To study the various optical parameters, the complex dielectric function ɛ(ω) as a function of incident photon energy has been estimated. Dielectric constant, ɛ(ω) can be expressed in terms of real (ɛ 1 (ω)) and imaginary (ɛ 2 (ω)) 27‐30 :

ɛ ((), ω) goodbreak= ɛ_{1} ((), ω) goodbreak+ {iɛ}_{2} ((), ω) .

Real and imaginary part of the dielectric function, ɛ ( ω ) has been shown in Figure 6A. Dielectric spectra have been plotted within the incident energy range of 1 to 14 eV, i.e., in IR, visible and UV part of the electromagnetic (em) radiation.…”

Section: Resultsmentioning

confidence: 99%

“…2500 k points were used in the present calculation having the energy and charge convergence limit of the order of 10 −4 . Other details about the theoretical approach adopted for the estimation of optical parameters of the optimized double perovskite Cs 2 AgBiBr 6 compound are described in our previous reports 27‐30 …”

Section: Device Configuration Simulation Methodology and Dft Calculat...mentioning

confidence: 99%

“…Other details about the theoretical approach adopted for the estimation of optical parameters of the optimized double perovskite Cs 2 AgBiBr 6 compound are described in our previous reports. [27][28][29][30]…”

Section: Computational Details (Dft Calculations)mentioning

confidence: 99%

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Investigating the potential of lead‐free double perovskite Cs ₂ AgBiBr ₆ material for solar cell applications: A theoretical study

Raj

Kumar

et al. 2022

Intl J of Energy Research

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Recently, Silver-Bismuth based lead-free double perovskite solar cells (PSCs) have established their significance as a possible substitute for lead-based absorber in the PSCs due to its higher stability and nontoxic properties. In the present work, lead-free double perovskite Cs 2 AgBiBr 6 compound has been used as an absorber in the layered structure of PSC. This compound has been studied in details for its physical properties (electronic and optical) using the first principle calculation. Additionally, a lead-free PSC is designed in SACPS-1D simulation software with cell configuration of FTO/TiO 2 /Cs 2 AgBiBr 6 / Spiro-OMeTAD/Au and studied for its various parameters useful for its applications in PSCs. Initially, the device is optimized under experimental counterpart to validate the simulation study and further various other material parameters such as band-gap, defect density, thickness of absorber, series resistance and operating temperature are optimized to deliver improved performance. The final optimized lead-free double PSCs exhibited power conversion efficiency (PCE) of 6.68%, open-circuit voltage (V OC ) of 0.90 V, current density (J SC ) of 11.09 mA/cm 2 and fill factor (FF) of 66.61%. Further, different ETLs such as TiO 2 , SnO 2 , ZnO, IGZO and PCBM are simulated with proposed device configuration and found TiO 2 and SnO 2 as suitable ETL candidate for Cs 2 AgBiBr 6 based lead-free PSCs.

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ɛ ((), ω) goodbreak= ɛ_{1} ((), ω) goodbreak+ {iɛ}_{2} ((), ω) .

Section: Resultsmentioning

confidence: 99%

Section: Device Configuration Simulation Methodology and Dft Calculat...mentioning

confidence: 99%

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Investigating the potential of lead‐free double perovskite Cs ₂ AgBiBr ₆ material for solar cell applications: A theoretical study

Raj

Kumar

et al. 2022

Intl J of Energy Research

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“…The knowledge of these two quantities leads to the calculation of the absorption coefficient α, the extinction coefficient k , n refractive index, and reflectivity R given by the following relationships 46,47

α ((), ω) goodbreak= \frac{2 italicπω}{C} \frac{\sqrt{- Re (ω) + |ε|}}{2}

n ((), ω) goodbreak= {[\frac{\sqrt{ε_{1}^{2} + ε_{2}^{2}} + ε_{1}}{2}]}^{1 / 2}

R ((), ω) goodbreak= \frac{{(n - 1)}^{2} + k^{2}}{{(n + 1)}^{2} + k^{2}}

The interaction between incident photons and a semiconductor globally results in an essential characteristic of the material.…”

Section: Resultsmentioning

confidence: 99%

“…The knowledge of these two quantities leads to the calculation of the absorption coefficient α, the extinction coefficient k, n refractive index, and reflectivity R given by the following relationships. 46,47…”

Section: Optical Propertiesmentioning

confidence: 99%

An extensive investigation of structural, electronic, optical, magnetic, and thermoelectric properties of NaMnAsO ₄ cluster by first‐principles calculations

Baaalla

Absike

Ammari

et al. 2022

Intl J of Energy Research

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The electronic, optical, magnetic, and thermoelectrical properties of both, the monoclinic (α-form) and the orthorhombic (β-form) phases of sodium manganese (II) arsenate NaMnAsO 4 cluster are investigated comprehensively by the first-principle calculations based on the Density Functional Theory. The fullpotential linearized augmented plane waves method within the generalized gradient approximation (GGA) and GGA + U approaches have been performed by the Wien2k software. Thermodynamic stability is confirmed by means of formation energy (ΔH f ). The spin-polarization is included in the calculations to study the electronic and magnetic properties. The indirect bandgaps are observed for the monoclinic phase, then the direct bandgaps are reported at Γ-symmetry point for the orthorhombic phase. The density of state, besides the band structure calculation, revealed that the studied material can be identified as a ferromagnetic semiconductor at low temperature with an optical bandgap energy of 1.35 and 0.83 eV for monoclinic and orthorhombic phases with GGA approach, as well as 1.27 and 1.59 eV with GGA + U approach, respectively. The refractive index range is 1.5 to 2.4 along with a wide absorption band in the UV region, which makes this material outstanding for optoelectronic devices. The thermoelectric properties for both structures have also been investigated using the BoltzTraP package. The obtained electrical conductivity, as well as the figure of merit, are found to be important for thermoelectrical devices. This suggests that NaMnAsO 4 could pave the way to further experimental research on optoelectronicthermoelectric applications.

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Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Ismail,

Parveen,

Zia

et al. 2023

Appl. Phys. A

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Half metallic ferromagnetic (HMF) are key materials for quantum computing information storage devices and green energy. So, the structural, electronic, optical, and magnetic properties of SMoO2 (S = Na, K, Rb, Cs) are studied by quantum simulations based on density functional theory (DFT) within WIEN2K code. The Perdew − Burke − Ernzerhof (PBE + GGA) was used for the exchange correlation potential to study the said compounds. The volume optimization properties indicated that these compounds have minimum ground state energy in monoclinic crystal structure with space group 12 C2/m. Moreover, electronic band gap properties and density of states (DOS) graphs depicted the metallic nature for spin up a channel and semiconductor nature for spin down channel. This confirms the half-metallic ferromagnetism (HMF), and Heisenberg's classical model confirms the 100% spin polarization. Various frequency dependent optical parameters explain the optical properties. The double exchange process, crystal field energy ∆Ecry, direct Δx(d), and indirect exchange energies Δx(pd), is demonstrated by the quantum ferromagnetic behavior. The negative value of Δx(pd) and magnetic exchange constants confirm the ferromagnetism due to the quantum exchange mechanism of electrons. In addition to the above, it has been noted from the density of states that Mo d-states are responsible for the response of half metallic nature of these compounds. The magnetic parameter values of SMoO2 (S = Na, K, Rb, and Cs) show higher magnetic moment and major contribution coming from the Mo atom. Hence the studied results show that these compounds are valuable materials for spintronic applications.

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DFT investigations on optoelectronic spectra and thermoelectric properties of barium cadmium disulphide (BaCdS2)

Cited by 23 publications

References 22 publications

Investigating the potential of lead‐free double perovskite Cs ₂ AgBiBr ₆ material for solar cell applications: A theoretical study

Investigating the potential of lead‐free double perovskite Cs ₂ AgBiBr ₆ material for solar cell applications: A theoretical study

An extensive investigation of structural, electronic, optical, magnetic, and thermoelectric properties of NaMnAsO ₄ cluster by first‐principles calculations

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

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DFT investigations on optoelectronic spectra and thermoelectric properties of barium cadmium disulphide (BaCdS2)

Cited by 23 publications

References 22 publications

Investigating the potential of lead‐free double perovskite Cs 2 AgBiBr 6 material for solar cell applications: A theoretical study

Investigating the potential of lead‐free double perovskite Cs 2 AgBiBr 6 material for solar cell applications: A theoretical study

An extensive investigation of structural, electronic, optical, magnetic, and thermoelectric properties of NaMnAsO 4 cluster by first‐principles calculations

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Contact Info

Product

Resources

About

Investigating the potential of lead‐free double perovskite Cs ₂ AgBiBr ₆ material for solar cell applications: A theoretical study

Investigating the potential of lead‐free double perovskite Cs ₂ AgBiBr ₆ material for solar cell applications: A theoretical study

An extensive investigation of structural, electronic, optical, magnetic, and thermoelectric properties of NaMnAsO ₄ cluster by first‐principles calculations