Comparative<i>ab initio</i>study of half-Heusler compounds for optoelectronic applications

Gruhn, Thomas

doi:10.1103/physrevb.82.125210

Cited by 136 publications

(59 citation statements)

References 42 publications

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“…Surprisingly, the properties of many Heusler compounds can be predicted by simply counting the number of valence electrons [9] which allows, for instance, the design of semiconductors with tunable bandgaps [10], superconductors [11], half-metallic ferromagnets [9,12,13], compensated antiferromagnets [14,15], and topological insulators [16,17] simply by changing the constituent elements. Despite all these interesting properties of Heusler compounds, we will focus on magnetic materials and their applications in the field of spintronics.…”

Section: Introductionmentioning

confidence: 99%

Heusler Compounds: Applications in Spintronics

Graf¹,

Felser²,

Parkin³

2015

Handbook of Spintronics

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Section: Introductionmentioning

confidence: 99%

Heusler Compounds: Applications in Spintronics

Graf¹,

Felser²,

Parkin³

2015

Handbook of Spintronics

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“…13 On the other hand, quantum calculations of unknown materials without assessing their thermodynamic stability [14][15][16] continue to suggest promising physical properties in potentially unstable materials. One might suspect that certain metastable structures are kinetically sufficiently protected against thermodynamic instabilities to have usefully long lifetimes including nearly all semiconductor superlattices grown from the gas phase [17][18][19] or nitrogen dissolved in ZnO from a high-energy nitrous oxide source, 20 all corresponding to thermodynamically positive formation enthalpies.…”

Section: Introductionmentioning

confidence: 99%

“…On the other hand, it is possible that many hypothetically conceived 3D inorganic structures might, in fact, be readily decomposable into their various constituents. Indeed, quantum predictions of interesting physical properties in hypothetical 3D inorganic materials and structures without assessing their thermodynamic stability [14][15][16] might correspond to structures that are insufficiently protected by kinetic barriers, preventing perhaps at the outset even their synthesis.…”

Section: Introductionmentioning

confidence: 99%

Prediction ofA2BX4metal-chalcogenide compounds via first-principles thermodynamics

et al. 2012

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Current compilations of previously documented inorganic compounds reveal a significant number of materials that are not listed. Focusing on the A2BX4 metal-chalcogenide group with A and B atoms being either main group elements or only one of them being a 3d transition metal, a total of 255 are reported, whereas 429 are unreported. We have applied first-principles thermodynamics based on density functional methodology, predicting that about 100 of the 429 unreported A2BX4 metal-chalcogenides are likely to be stable. These include 14 oxides, 34 sulfides, 28 selenides and 24 tellurides, that are predicted here to be energetically stable with respect to decomposition into any combination of elemental, binary, and ternary competing phases. We provide the predicted lowest-energy crystal structures of the predicted A2BX4 compounds, as well as the next few energetically higher metastable structures. Such predictions are carried out via direct first-principles calculations of candidate structure types and confirmed for a few compounds using the global space-group optimization (GSGO) search method. In some cases, uncommon oxidation states and/or coordination environments are found for elements in the new stable A2BX4 compounds. We estimated the growth conditions in terms of temperature and partial pressure of the reactants from extensive thermodynamic stability analysis, and found dozens of new compounds that might be grown at normal synthesis conditions. Attempts at synthesis of the new stable A2BX4 compounds predicted here are called for.

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“…This contribution focus on the ternary semiconducting compounds LiMgZ (Z = P, As, Sb). The band gaps have been predicted theoretically [5] to be direct with a band gap of 2.43 eV for LiMgP [6][7][8], 2.31 eV for LiMgAs [9,10] and 2.0 eV for LiMgSb [11].…”

Section: Introductionmentioning

confidence: 99%

“…The wide band gaps of the compounds make them promising candidates for optoelectronics, ranging from blue lasers to cadmium free solar cell materials (substituting CdS, CdSe, CdTe) and buffer layer materials for chalcopyrite-based thin film solar cell devices [7,11,13]. The structure of the compounds was determined by x-ray and neutron diffraction.…”

Section: Introductionmentioning

confidence: 99%

Systematical, experimental investigations on LiMgZ (Z = P, As, Sb) wide band gap semiconductors

Beleanu¹,

Mondeshki²,

Juan³

et al. 2011

J. Phys. D: Appl. Phys.

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This work reports on the experimental investigation of wide band gap compounds LiMgZ (Z = P, As, Sb), which are promising candidates for opto-electronics and anode materials for lithium batteries. The compounds crystallize in the cubic (C1 b ) MgAgAs structure (space group ). The polycrystalline samples are synthesized by solid-state reaction methods. X-ray and neutron diffraction measurements show homogeneous, single-phased samples. The electronic properties are studied using the direct current method. Additionally, UV–Vis diffuse reflectance spectra are recorded in order to investigate the band gap nature. The measurements show that all compounds exhibit semiconducting behaviour with direct band gaps of 1.0–2.3 eV depending on the Z element. A decrease in the peak widths in the static 7Li nuclear magnetic resonance spectra with increasing temperature is observed, which can be directly related to an increase in Li ion mobility.

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Comparativeab initiostudy of half-Heusler compounds for optoelectronic applications

Cited by 136 publications

References 42 publications

Heusler Compounds: Applications in Spintronics

Heusler Compounds: Applications in Spintronics

Prediction ofA2BX4metal-chalcogenide compounds via first-principles thermodynamics

Systematical, experimental investigations on LiMgZ (Z = P, As, Sb) wide band gap semiconductors

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