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article

Effect of substrate temperature on the structural, electrical, and optical properties of GZO/ZnO films deposited by radio frequency magnetron sputtering

Sun-Kyung Kim, Seung-Hong Kim, So-Young Kim, Jae-Hyun Jeon, more

Ceramics International > 2014 > 40 > 5 > 6673-6676

Ga-doped ZnO (GZO)/ZnO bi-layered films were deposited on glass substrates by radio frequency magnetron sputtering at different substrate temperatures of 100, 200 and 300°C to investigate the effects of substrate temperature on the structural, electrical, and optical properties of the films. Thicknesses of the GZO and ZnO buffer layer were kept constant at 85 and 15nm by controlling the deposition...

article

Preparation of In_0.5Sn_0.5Se Crystal via a Zone Melting Method and Evaluation of its Thermoelectric Properties

Siqi Lin, Xinyu Lu, Hanming Wang, Xudong Bai, more

Crystal Research and Technology > 59 > 7 > n/a - n/a

Indium selenides (InSe) is a promising layer‐structured semiconductor with broad potential applications in photovoltaics, diodes, and optic devices, but its thermoelectric performance is limited by the high thermal conductivity. In this work, by alloying high‐performance thermoelectric SnSe in InSe, the In_0.5Sn_0.5Se crystal is prepared via a zone melting method. The density of In_0.5Sn_0.5Se crystal...

article

DFT insight on stability, optoelectronic, and thermoelectric features of Na₃XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications

Murefah Mana Al‐Anazy, Ahmad Ayyaz, G. Murtaza, Abdulaziz A. Alshihri, more

International Journal of Quantum Chemistry > 124 > 13 > n/a - n/a

The structural stability, elastic, optoelectronic, and thermoelectric characteristics of anti‐perovskites Na₃XO (X = Cu, Ag) have been studied using density functional theory (DFT). The computed formation energy suggests these materials' potential synthesis and thermal stability. The structural and elastic properties of Na₃CuO and Na₃AgO anti‐perovskite compounds were analyzed using the Perdew–Burke–Ernzerhof...

article

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis

Jaidev Kumbhakar, Jisha Annie Abraham, Anshuman Srivastava, K. L. Meena, more

International Journal of Quantum Chemistry > 124 > 11 > n/a - n/a

Lead halide perovskites have been replaced by the environmentally acceptable and effective lead‐free double perovskite material. Double perovskites are innovative compounds for sustainable energy and budding substitutes to organic as well as lead‐based solar cells. In the current study, it has been expounded on the structural, electronic, thermoelectric, as well as thermodynamic characteristics of...

article

Holistic comparison of environmental barrier coating material candidates through design of a figure of merit

Mackenzie J. Ridley, Dominic J. Pinnisi, Elizabeth J. Opila

Journal of the American Ceramic Society > 107 > 7 > 4405 - 4422

The first figure of merit for environmental barrier coating (EBC) materials was designed through a ranking system for material properties pertaining to established EBC failure modes in service. Seven past, present, and novel EBC candidate materials were used in the figure of merit design: SiO₂, Ba_0.75Sr_0.25Al₂Si₂O₈ (BSAS), HfSiO₄, Yb₂Si₂O₇, Yb₂SiO₅, Yb₂O₃, and YbPO₄. Utilizing compiled data from the...

article

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

Perpetua Wanjiru Muchiri, M. Agouri, Sahar Abdeen Mohamed, A. Abbassi, more

International Journal of Quantum Chemistry > 124 > 7 > n/a - n/a

This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half‐Heusler compounds. The study employs the full‐potential linearized augmented plane wave (FP‐LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient...

article

Thermoelectric Properties of High‐Entropy Wolframite Oxide: (CoCuNiFeZn)_1−xGa_xWO₄

Ashutosh Kumar, Adrien Moll, Mouhamad Navid Mouhamadsiradjoudine, François Brisset, more

physica status solidi (RRL) – Rapid Research Letters > 18 > 3 > n/a - n/a

Herein, the synthesis of high‐entropy wolframite oxide (CoCuNiFeZn)_1‐xGaxWO₄ through standard solid‐state route followed by spark plasma sintering and their structural, microstructural, and thermoelectric (TE) properties are investigated. X‐ray diffraction pattern followed by patterns matching refinement shows a monoclinic structure with the volume of the unit cell decreasing with increasing Ga content...

article

Magnetic and thermoelectric properties of REMoN₃ (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study

Saeed Ul Haq, Raz Muhammad, Afaf Khadr Alqorashi, Muhammad Shafiullah, more

International Journal of Quantum Chemistry > 124 > 3 > n/a - n/a

We investigated the magnetic and thermoelectric properties of REMoN₃ (RE = La, Ce, Pr, Nd, Sm) perovskites using the full potential linearized augmented plane wave (FP‐LAPW) method. To overcome the problem of underestimation of electronic interaction, we employed the DFT + U approach to accurately map the electronic structure of these compounds. Our study shows an increasing trend in the magnetic...

article

First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl₃ (X = Rb/Cs): Promising compounds for green energy application

Debidatta Behera, M. Boudjelal, M. Batouche, T. Seddik, more

International Journal of Quantum Chemistry > 124 > 1 > n/a - n/a

This study employed density functional theory (DFT) embedded in Wien2K code to evaluate the physical features of the XGeCl₃ (X = Rb/Cs) cubic halide perovskites. The structural optimization has been performed considering generalized gradient approximation (GGA) and electronic properties have been computed considering modified Becke‐Johnson potential (mBJ). The formation energy and phonon dispersion...

article

Hierarchical Architectural Structures Induce High Performance in n‐Type GeTe‐Based Thermoelectrics

De‐Zhuang Wang, Wei‐Di Liu, Meng Li, Kun Zheng, more

Advanced Functional Materials > 33 > 14 > n/a - n/a

Compatible p‐ and n‐type materials are necessary for high‐performance GeTe thermoelectric modules, where the n‐type counterparts are in urgent need. Here, it is reported that the p‐type GeTe can be tuned into n‐type by decreasing the formation energy of Te vacancies via AgBiTe₂ alloying. AgBiTe₂ alloying induces Ag₂Te precipitates and tunes the carrier concentration close to the optimal level, leading...

article

High‐power piezoelectric energy harvester produced using [0 0 1]‐textured (Na, K)NbO₃‐based lead‐free piezoceramics

Sun‐Woo Kim, Seok‐June Chae, Dae‐Su Kim, Jong‐Un Woo, more

Journal of the American Ceramic Society > 106 > 1 > 488 - 500

High‐power piezoelectric energy harvesters (PEHs) require piezoceramics with a large k_p and d₃₃ but small ε^T₃₃/ε₀ values. The [0 0 1]‐textured 0.96(Na, K)(Nb₁₋_xSb_x)–0.04SrZrO₃ piezoceramics (x = 0.025 and 0.045) exhibited the improved electromechanical coupling factor (k_p) and piezoelectric charge constant (d₃₃); however, the increase of dielectric constant (ε^T₃₃/ε₀) was not significant. Further,...

article

Enhancement of thermoelectric power factor of zinc oxide by nickel and indium dual doping

Chambakkoottathil Soumya, Puthiya Purayil Pradyumnan

International Journal of Energy Research > 46 > 14 > 19574 - 19584

Effect of structural and morphological deformation on the enhancement of thermoelectric properties of zinc oxide due to the dual substitution of indium and nickel was investigated. The doped materials resemble the hexagonal wurtzite structure of the host material, with increased crystallite size and strain, indicating the inclusion of the cations with larger radius. Reduction in the optical band gap...

article

Inspecting the Thermoelectric Response and Mechanical Stability of Novel Cobalt‐Based Heusler Alloys: A DFT Insight

Shakeel Ahmad Sofi, Thamraa Alshahrani, Manal Morsi, Dinesh C. Gupta

physica status solidi (b) > 259 > 10 > n/a - n/a

The potential of Heusler materials to provide interesting aspects predominantly of vital physical properties along with typical variations has extended their prospects for thermoelectric applicability. Herein, highly precise and high‐throughput density functional theory (DFT) calculations along with Boltzmann transport simulation scheme are intensely applied to deliver the numerous physical properties...

article

The Role of Magnetic Interaction on the Thermoelectric Performance of ZrNiSn Half‐Heusler Alloys

Kishor Kumar Johari, Sivaiah Bathula, Bhasker Gahtori

physica status solidi (a) > 219 > 15 > n/a - n/a

The half‐Heusler (HH)‐based materials are appealing for mid‐high temperature thermoelectric (TE) applications. Herein, the effect of Mn doping on the TE properties of ZrNiSn HH alloy is explored. The samples of ZrNi_1−xMn_xSn (x = 0.01–0.03) are prepared via the fast‐processing route comprising arc melting along with spark plasma sintering and then characterized for structural as well as TE properties...

article

Characterization of quaternary Heusler alloys CoFeYGe (Y = Ti, Cr) with respect to structural, electronic, magnetic, mechanical, and thermoelectric features

Zoulikha Charifi, Torkia Ghellab, Hakim Baaziz, Fethi Soyalp

International Journal of Energy Research > 46 > 10 > 13855 - 13873

The electronic, magnetic, elastic, and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler compounds are studied using DFT simulations. Our calculations show that both CoFeYGe (Y = Ti, Cr) alloys have a Type‐I atomic configuration. CoFeCrGe and CoFeTiGe compounds with band gaps of 0.640 eV and 0.489 eV, respectively, were found to display half‐metallic behavior in the minority spin...

article

Phase Modulation Enabled High Thermoelectric Performance in Polycrystalline GeSe_0.75Te_0.25

Zhiran Wang, Hong Wu, Bin Zhang, Lu Dai, more

Advanced Functional Materials > 32 > 26 > n/a - n/a

The structure–property link is inherent to materials. Hexagonal Ge₄Se₃Te phase, with special Ge–Ge cationic bonding and distinctive from other IV–VI compounds, reveals thermoelectric (TE) performance far below the common values for IV–VI compounds. Here, it is shown that its TE performance can be substantially enhanced by phase modulation: increasing sintering temperature from 573 to 773 K leads to...

article

SiH monolayer: A promising two‐dimensional thermoelectric material

Aadil Fayaz Wani, Bindu Rani, Shobhna Dhiman, Utkir Bahodirovich Sharopov, more

International Journal of Energy Research > 46 > 8 > 10885 - 10893

Stability and dynamics of structure, mechanical and thermoelectric properties of SiH monolayer have been reported in this work. After confirming the stability apprehensions, electronic structure calculations present the SiH as an indirect semiconducting monolayer with a bandgap of 2.19 eV. Calculations on elastic constant, deformation potential constant, effective mass, relaxation time, and mobility...

article

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs₂Tl(As/Sb)I₆

Mukaddar Sk, Saurabh Ghosh

International Journal of Energy Research > 46 > 8 > 10553 - 10563

In this article, we have systematically investigated the structural, electronic, optical, and thermoelectric properties of Cs₂Tl(As/Sb)I₆. The obtained negative formation energy along without the presence of imaginary phonon frequency confirmed the thermodynamic stability of Cs₂Tl(As/Sb)I₆. In addition, the new mBJ approach showed the direct band gap value of 1.10 and 1.33 eV for Cs₂TlAsI₆ and Cs₂...

article

First‐principles investigation of Rb₂Ag(Ga/In)Br₆ for thermoelectric and photovoltaic applications

Gourav, Mukaddar Sk, Krishnamoorthy Ramachandran, Saurabh Ghosh

International Journal of Quantum Chemistry > 122 > 14 > n/a - n/a

In this article, we have systematically investigated the structural, electronic, optical and thermoelectric properties of Rb₂Ag(Ga/In)Br₆. The resulting negative formation energy along with the absence of imaginary phonon modes confirm the thermodynamic stability of Rb₂Ag(Ga/In)Br₆. In addition, the derived electronic properties by using GGA‐PBE + mBJ + SOC functional show that the direct band gap...

article

A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO₃ perovskite

Preeti Kumari, Vipul Srivastava, Rabah Khenata, Sajad Ahmad Dar, more

International Journal of Energy Research > 46 > 3 > 2934 - 2946

An ever‐increasing demand for energy due to increasing usage is driving the scientists to find out materials for their technological applications. In this regard, thermoelectric materials are considered to be excellent candidates as energy sources. Further, for the suitability of materials in device fabrication, the study of various thermophysical parameters is always required. We have therefore tried...

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Search results

Effect of substrate temperature on the structural, electrical, and optical properties of GZO/ZnO films deposited by radio frequency magnetron sputtering

Preparation of In_0.5Sn_0.5Se Crystal via a Zone Melting Method and Evaluation of its Thermoelectric Properties

DFT insight on stability, optoelectronic, and thermoelectric features of Na₃XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis

Holistic comparison of environmental barrier coating material candidates through design of a figure of merit

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

Thermoelectric Properties of High‐Entropy Wolframite Oxide: (CoCuNiFeZn)_1−xGa_xWO₄

Magnetic and thermoelectric properties of REMoN₃ (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study

First principle studies on structural, electronic, elastic, optical, and thermoelectric properties of XGeCl₃ (X = Rb/Cs): Promising compounds for green energy application

Hierarchical Architectural Structures Induce High Performance in n‐Type GeTe‐Based Thermoelectrics

High‐power piezoelectric energy harvester produced using [0 0 1]‐textured (Na, K)NbO₃‐based lead‐free piezoceramics

Enhancement of thermoelectric power factor of zinc oxide by nickel and indium dual doping

Inspecting the Thermoelectric Response and Mechanical Stability of Novel Cobalt‐Based Heusler Alloys: A DFT Insight

The Role of Magnetic Interaction on the Thermoelectric Performance of ZrNiSn Half‐Heusler Alloys

Characterization of quaternary Heusler alloys CoFeYGe (Y = Ti, Cr) with respect to structural, electronic, magnetic, mechanical, and thermoelectric features

Phase Modulation Enabled High Thermoelectric Performance in Polycrystalline GeSe_0.75Te_0.25

SiH monolayer: A promising two‐dimensional thermoelectric material

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs₂Tl(As/Sb)I₆

First‐principles investigation of Rb₂Ag(Ga/In)Br₆ for thermoelectric and photovoltaic applications

A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO₃ perovskite

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