First-principles analysis of the physical properties of XAcTe2 (X = Li, Na) Heusler alloys for optoelectronic and thermoelectric devices

Ain, Quratul; Shaheen, Mahvish; Haider, Zuhaib; Din, Moeen Ud; Murtaza, Hudabia; Saeed, Muhammad; Munir, Junaid

doi:10.1016/j.commatsci.2023.112156

Cited by 13 publications

(4 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…defines the material's resistance to indentation. 10 The evaluated Vicker's hardness for Cs 2 TlAgF 6 is 0.78, which indicates that the material is extremely soft. An easier-to-machine material has a higher machinability index ,…”

Section: Elastic Attributesmentioning

confidence: 99%

“…Global energy consumption is expanding rapidly and there are serious concerns about the greenhouse effect and environmental damage caused by the use of fossil fuels, which has sparked intense research interest in the development of new energy-storing devices. 1 A variety of versatile materials including chalcogenides 2 Zintl phases [3][4][5][6] Heusler alloys [7][8][9][10] and many more have been investigated for their diverse characteristics. Perovskite materials have demonstrated remarkable progress for the aim of identifying as promising materials for energy storage purposes.…”

mentioning

confidence: 99%

See 1 more Smart Citation

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs₂TlAgF₆ for Green Technology

Murtaza,

Ain,

Munir

et al. 2024

ECS J. Solid State Sci. Technol.

Self Cite

View full text Add to dashboard Cite

Cs-based perovskites hold immense significance in the field of green technology due to their unique properties, offering promising avenues for efficient, low-cost devices. In this theoretical work, DFT has been employed to extensively scrutinize the physical properties of double fluoroperovskites Cs2TlAgF6. The modified Becke Johnson functional was used to take exchange-correlation effects into consideration accurately. From the calculated value of formation energy, volume optimization curve, Goldsmith tolerance factor and octahedral tilting, the structural stability is demonstrated. The band structure of Cs2TlAgF6 depicts a direct bandgap of 2.21 eV, proving its semiconducting nature. This study also assessed the mechanical properties in detail, showing the ductile character of Cs2TlAgF6. A thorough examination of optical characteristics reveals the potential application in a variety of photovoltaic devices due to its strong absorption in visible region. The transport attributes are accessed through large ZT value and other thermal parameters. With its exceptional heat-to-electricity conversion properties, this material shows promise for applications in thermoelectric devices, offering a sustainable way to generate electricity from waste heat. The larger value 0.788 of ZT depicts that material exhibit sufficient potential for generating energy from waste heat.

show abstract

Section: Elastic Attributesmentioning

confidence: 99%

mentioning

confidence: 99%

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs₂TlAgF₆ for Green Technology

Murtaza,

Ain,

Munir

et al. 2024

ECS J. Solid State Sci. Technol.

Self Cite

View full text Add to dashboard Cite

show abstract

“…The optical behavior of a compound depends upon the interaction between electrons of atoms and incident photons, as these photons transfer their energy to electrons upon collision and electrons jump to the conduction band [72]. The frequency-dependent complex dielectric known as Kramer-Kronig complex equations can be utilized to determine the optical properties of any material [73] and are given as:…”

Section: Optical Propertiesmentioning

confidence: 99%

Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

Jamil,

Ain,

Munir

et al. 2024

Preprint

Self Cite

View full text Add to dashboard Cite

Double perovskites based on rubidium have demonstrated potential for obtaining high solar cell power conversion efficiencies. Their distinct crystal structure and electrical characteristics influence these materials' potential as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects of halide perovskites Rb2TlAsI6 and Rb2TlGaI6 is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson potential is employed to treat the exchange-correlation effects. A computed tolerance factor, octahedral tilting, and formation energy ensure the structural and thermodynamic stability of given structures. Three independent elastic constants and mechanical properties were computed using the Thomas Charpin method. Ductile nature of Rb2TlAsI6 and brittle nature for Rb2TlGaI6 is revealed from computed mechanical attributes. Electronic properties revealed a direct bandgap (1.09 eV) for Rb2TlAsI6 and an indirect bandgap (1.2 eV) for Rb2TlGaI6. Optical properties indicate high polarization and absorption of incident light, which is suitable for photovoltaic applications in the visible spectrum.

show abstract

“…High spin polarization and high Curie temperatures are anticipated for Full Heusler alloys [6]. Heusler compounds are intermetallic in nature and exhibit properties for both metals and non-metals but from the past decade, there has been a growing interest in non-magnetic Heusler phases [7][8][9][10]. The first discovered Heusler alloy in 1903 exhibited magnetic and metallic properties [11].…”

Section: Introductionmentioning

confidence: 99%

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

Ain,

Qaid,

Yousaf

et al. 2023

Phys. Scr.

Self Cite

View full text Add to dashboard Cite

The energy conversion efficiency is one of the attributes that make Heusler alloys an extraordinary candidate for thermoelectric applications. In this paper, we have examined the electronic structure, elastic, optical and transport characteristics of full Heusler Na2TlX (X = Bi, Sb) alloys using DFT. The electronic properties are analyzed by utilizing modified Becke Johnson (mBJ) potential. The negative formation energies and optimization results reveal the stable phases of both alloys. The electronic properties exposed the semiconductor nature of both alloys. The elastic stability is obtained from various elastic parameters. The optical response of these alloys has been studied in depth by evaluating the real and imaginary dielectric functions, optical loss, refractive index and absorption coefficient. Furthermore, the thermoelectric properties are computed, which demonstrate the high electrical conductivity, Seebeck and ZT values for both alloys. The above computed attributes favor the use of studied alloys in green energy and optoelectronic applications.

show abstract

First-principles analysis of the physical properties of XAcTe2 (X = Li, Na) Heusler alloys for optoelectronic and thermoelectric devices

Cited by 13 publications

References 66 publications

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs₂TlAgF₆ for Green Technology

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs₂TlAgF₆ for Green Technology

Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

Contact Info

Product

Resources

About

First-principles analysis of the physical properties of XAcTe2 (X = Li, Na) Heusler alloys for optoelectronic and thermoelectric devices

Cited by 13 publications

References 66 publications

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs2TlAgF6 for Green Technology

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs2TlAgF6 for Green Technology

Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics

A promising optoelectronic and thermoelectric response of full Heusler Na2TlX (X = Bi, Sb) alloys: a DFT approach

Contact Info

Product

Resources

About

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs₂TlAgF₆ for Green Technology

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs₂TlAgF₆ for Green Technology

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach