Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

P., D.; Sandeep, .; Shankar, A.; Aly, Abeer E.; Patra, P. K.; Thapa, R. K.

doi:10.1088/1742-6596/765/1/012005

Cited by 10 publications

(2 citation statements)

References 18 publications

(12 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Half Heusler alloys don't cease to demonstrate their great interest in technology since the discovery of half Heusler compounds by German engineer Heusler in 1903 [1]. The domains most used of these materials: are magnetism [2], piezoelectricity [3], and spintronics [4], and they are also intriguing prospects for ecologically friendly and low-cost thermoelectric materials [5]. In recent years, numerous studies of thermoelectrical materials have revealed their great potential for thermal heat conversion into electrical energy [6].…”

Section: Introductionmentioning

confidence: 99%

Predict New Half Heusler Compound XZrZ (X=Ni, Cu and Z=C, B) Suitable for Thermoelectrical and Optical Application

2023

International Conference Proceedings IICSET-23, ACBES-23 &Amp; LMSSH-23 Dec. 14-15, 2023 Istanbul (Turkiye)

View full text Add to dashboard Cite

In the present work, we have studied the structural, magnetic, electronic and elastic properties of the Heusler alloys XZrZ (X = Ni, Cu, Z = C, B).For this purpose, we performed ab-initio calculations using first principle method based on (DFT), using the full potential linearized augmented plane wave (FP-LAPW), implemented in the Wien2k code. In order to determine these properties, we used the approximation of the generalized gradient (GGA) for the term of the exchange and correlation potential (XC).Both materials have a semi-conductor character; the NiZrC has a 0.18eV direct bandgap, and the CuZrB possesses a 0.27eV indirect bandgap, which helps these compounds to have a crucial figure of merit (ZT) value that is a function of temperature up to 1200K. Mainly, good thermoelectric performance requires a high Seebeck coefficient, high electrical conductivity, and low electronic thermal conductivity. Making these compounds promising candidates for thermoelectric applications. In addition, the optical dielectric function, the reflectivity, and the refractive spectra are performed.

show abstract

Section: Introductionmentioning

confidence: 99%

Predict New Half Heusler Compound XZrZ (X=Ni, Cu and Z=C, B) Suitable for Thermoelectrical and Optical Application

2023

International Conference Proceedings IICSET-23, ACBES-23 &Amp; LMSSH-23 Dec. 14-15, 2023 Istanbul (Turkiye)

View full text Add to dashboard Cite

show abstract

“…In this regard, one can refer to the studies on heterostructures based on binary semiconductors such as WSe 2 /GaN, 15 ZnS/ZnO, 16 and graphene-like III-nitride. 17 Extensive theoretical and experimental studies on Heusler alloys, especially half-Heuslers, have shown unique performances and properties such as piezoelectric, [18][19][20] optical behavior, 19,21,22 spintronic, [23][24][25] and topological insulation. [26][27][28] Various studies have also shown that the electronic junction of these alloys with semiconductors, insulators, or metals leads to improved properties or new features.…”

mentioning

confidence: 99%

Electronic, Thermodynamic Stability, and Band Alignment Behavior of the CoVSi/NaCl Heterojunction

Amiri¹,

Boochani²,

Nia³

2022

ECS J. Solid State Sci. Technol.

View full text Add to dashboard Cite

We report the band discontinuity of the CoVSi/NaCl heterointerface. First principle calculations based on density functional theory using GGA, GGA+ U, and GGA+ mbJ approximations were applied to study the structural, electronic, and band alignment properties. Structural and thermodynamic stability studies indicate that this semiconductor - dielectric heterojunction can be synthesized experimentally in thermodynamic equilibrium conditions. The valence and conduction band offset values (VBO and CBO) were 0.74 and 3.02 eV, respectively. Also, the effective electron affinity parameter (e) for both CoVSi and NaCl were calculated as ~ 1.51 and ~0.769 eV, respectively, using Anderson's law. The study of the electronic structure expresses the occurrence of half-metallic ferromagnetic behavior with a narrow band gap of about 0.09 eV. In this heterojunction, electrons and holes were confined to the CoVSi layers, and conduction band minimum and valence band minimum were replaced in the CoVSi layers. This restriction, applied to load carriers on one side of the interface, significantly increases the light-material interaction in light-emission programs. Therefore, this heterojunction can be recommended for light-emitting applications and thin atomic layer materials with quantum confinement of charge carriers.

show abstract

Half-Metallicity and Magnetism in the Full Heusler Alloy Fe2MnSn with L21 and XA Stability Ordering Phases

et al. 2021

View full text Add to dashboard Cite

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

Cited by 10 publications

References 18 publications

Predict New Half Heusler Compound XZrZ (X=Ni, Cu and Z=C, B) Suitable for Thermoelectrical and Optical Application

Predict New Half Heusler Compound XZrZ (X=Ni, Cu and Z=C, B) Suitable for Thermoelectrical and Optical Application

Electronic, Thermodynamic Stability, and Band Alignment Behavior of the CoVSi/NaCl Heterojunction

Half-Metallicity and Magnetism in the Full Heusler Alloy Fe2MnSn with L21 and XA Stability Ordering Phases

Contact Info

Product

Resources

About