A DFT+U study of the effect of transition metal replacements on optoelectronic and elastic properties of TmCu3S4 (Tm = V, Ta, Nb)

Abbas, Zeesham; Fatima, Kisa; Abubakr, Muhammad; Gorczyca, I.; Alshahrani, Thamraa; Muhammad, Shabbir; Al‐Sehemi, Abdullah G.

doi:10.1016/j.ijleo.2021.168289

Cited by 20 publications

(5 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This means that 53% or more photons are reflected in the IR, visible and UV (from 3.1 to 5 eV). The value of reflectivity spectra of these two compounds (Ti 2 BC and W 2 BC) are much higher than that of other metallic boro-carbides of M 2 BC (M = V, Nb, Mo and Ta), 1 TmCu 3 S 4 (Tm = V, Ta, Nb), 23 La 2 Q 2 O 7 (Q = Ge, Sn), 24 some 211 MAX phase compounds 25–28 and others 29 in the energy region of 0–6 eV. According to prior research, a material with a reflectivity of at least about 44% may be able to avoid solar heating.…”

Section: Resultsmentioning

confidence: 78%

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

et al. 2022

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 78%

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

et al. 2022

View full text Add to dashboard Cite

show abstract

“…To calculate the ground state properties of materials, computational tools based on DFT are considered among the most effective tools. Generalized gradient approximation (GGA) is used to calculate exchange and correlation (

E_{xc}

) potential because it produces better results compared to the local density approximation (LDA) technique [27]. This study calculates the structural, optoelectronic and thermodynamic properties of Z 2 SiF 6 (Z = K, Li, Na, Rb) using the GGA technique.…”

Section: Computational Detailsmentioning

confidence: 99%

First‐principles quantum analysis of promising double perovskitesZ₂SiF₆(Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, structural and thermodynamic properties

Fatima

Abbas

Butt

et al. 2023

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

For energy‐efficient and high‐power illumination systems, phosphor materials have attracted huge research attention over the recent decades. Herein, applying the first‐principles method, we investigate and predict the optoelectronic and structural properties of light‐harvesting phosphors Z2SiF6 (Z = K, Li, Na, Rb) as promising candidates for weight‐light‐emitting diodes w‐LEDs. The calculated direct energy band gaps are of order 1.56, 1.461, 1.479, and 1.585 eV for Z2SiF6 (Z = K, Li, Na, Rb), respectively, thus rendering the compound's semiconducting nature suitable for optoelectronic applications. Calculated structural properties show that Rb2SiF6 is the most stable compound among Z2SiF6 (Z = K, Li, Na, Rb). The optical properties in the energy range of 0–14 eV have been investigated using the well‐known (GGA) formulism available in the literature. Studied compounds are active optical materials as the value of their refractive index n()ω is between 1.0 and 2.0. Based on investigated optical parameters, we can say that Z2SiF6 (Z = K, Li, Na, Rb) are potential candidates for optoelectronic device applications like white LEDs (w‐LEDs). Thermodynamic parameters of Z2SiF6 (Z = K, Li, Na, Rb) are provided to establish the thermodynamic stability of these compounds.

show abstract

“…[ 22 ]. Dielectric function

presented in Equation (2) is a vital parameter to model the impact of EM radiation on a crystalline material [ 23 ].

is the fundamental input parameter for computing the remaining optical characteristics.…”

Section: Resultsmentioning

confidence: 99%

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

Abbas

Hussain

Muhammad

et al. 2022

IJMS

Self Cite

View full text Add to dashboard Cite

A first-principles calculation based on DFT investigations on the structural, optoelectronic, and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm = Hf, Zr) is presented in this study. The main quest of the researchers working in the field of renewable energy is to manufacture suitable materials for commercial applications such as thermoelectric and optoelectronic devices. From the calculated structural properties, it is evident that La2Hf2O7 is more stable compared to La2Zr2O7. La2Hf2O7 and La2Zr2O7 are direct bandgap materials having energy bandgaps of 4.45 and 4.40 eV, respectively. No evidence regarding magnetic moment is obtained from the spectra of TDOS, as a similar overall profile for both spin channels can be noted. In the spectra of ε2(ω), it is evident that these materials absorb maximum photons in the UV region and are potential candidates for photovoltaic device applications. La2Tm2O7 (Tm = Hf, Zr) are also promising candidates for thermoelectric device applications, as these p-type materials possess ZT values of approximately 1, which is the primary criterion for efficient thermoelectric materials.

show abstract

A DFT+U study of the effect of transition metal replacements on optoelectronic and elastic properties of TmCu3S4 (Tm = V, Ta, Nb)

Cited by 20 publications

References 36 publications

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

First‐principles quantum analysis of promising double perovskitesZ₂SiF₆(Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, structural and thermodynamic properties

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

Contact Info

Product

Resources

About

A DFT+U study of the effect of transition metal replacements on optoelectronic and elastic properties of TmCu3S4 (Tm = V, Ta, Nb)

Cited by 20 publications

References 36 publications

Metallic boro-carbides of A2BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Metallic boro-carbides of A2BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

First‐principles quantum analysis of promising double perovskitesZ2SiF6(Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, structural and thermodynamic properties

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

Contact Info

Product

Resources

About

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

First‐principles quantum analysis of promising double perovskitesZ₂SiF₆(Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, structural and thermodynamic properties