I-II-V half-Heusler compounds for optoelectronics:<i>Ab initio</i>calculations

Kieven, D.; Klenk, R.; Naghavi, S. Shahab; Felser, Claudia; Gruhn, Thomas

doi:10.1103/physrevb.81.075208

Cited by 204 publications

(100 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The lattice constants of LiMgZ (Z= P, As, Sb) increase from LiMgP to LiMgSb as expected with the increase of the radii of the corresponding pnictides. The lattice parameters are in good agreement with previously reported ones ( [6][7][8][9][10]). …”

Section: Structure Refinementsupporting

confidence: 82%

“…As the central line is influenced predominantly by dipoledipole interactions [19], magic angle spinning at 8 kHz was applied for the LiMgZ series to determine the signal maxima in separate experiments conducted at ambient conditions (supporting information). 7 Li chemical shifts of 3.65 ppm, 3.10 ppm and 0.78 ppm were measured for the P, As and Sb analogues, respectively. The observed shift to higher fields is directly related with the changes in the electronic environment of the respective lithium nucleus which experiences higher shielding increasing the atomic number of the neighboring Z element.…”

Section: Nuclear Magnetic Resonance Spectroscopy (Nmr) Measurementsmentioning

confidence: 99%

“…Lineshape analysis of the 7 Li static resonances recorded as a function of temperature was applied to investigate the thermal behavior of the compounds. The full width at half maximum (FWHM) of the 7 Li signals in all compounds was determined in the temperature range 237-293 K and correlated with the long range Li ion transport, as measured by impedance spectroscopy.…”

Section: Nuclear Magnetic Resonance Spectroscopy (Nmr) Measurementsmentioning

confidence: 99%

“…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%

See 4 more Smart Citations

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

Beleanu¹,

Mondeshki²,

Juan³

et al. 2011

J. Phys. D: Appl. Phys.

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Structure Refinementsupporting

confidence: 82%

Section: Nuclear Magnetic Resonance Spectroscopy (Nmr) Measurementsmentioning

confidence: 99%

Section: Nuclear Magnetic Resonance Spectroscopy (Nmr) Measurementsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

Beleanu¹,

Mondeshki²,

Juan³

et al. 2011

J. Phys. D: Appl. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi‐Functional ABX Half‐Heusler Filled Tetrahedral Structures

Zhang

Zakutayev

et al. 2012

Adv Funct Materials

122

140

View full text Add to dashboard Cite

Electronic structure theory has recently been used to propose hypothetical compounds in presumed crystal structures, seeking new useful functional materials. In some cases, such hypothetical materials are metastable, albeit with technologically useful long lifetimes. Yet, in other cases, suggested hypothetical compounds may be significantly higher in energy than their lowest‐energy crystal structures or competing phases, making their synthesis and eventual device‐stability questionable. By way of example, the focus here is on the family of 1:1:1 compounds ABX called “filled tetrahedral structure” (sometimes called Half‐Heusler) in the four groups with octet electron count: I‐I‐VI (e.g., CuAgSe), I‐II‐V (e.g., AgMgAs), I‐III‐IV (e.g., LiAlSi), and II‐II‐IV (e.g., CaZnSn). First‐principles thermodynamics is used to sort the lowest‐energy structure and the thermodynamic stability of the 488 unreported hypothetical ABX compounds, many of which were previously proposed to be useful technologically. It is found that as many as 235 of the 488 are unstable with respect to decomposition (hence, are unlikely to be viable technologically), whereas other 235 of the unreported compounds are predicted to be thermodynamically stable (hence, potentially interesting new materials). 18 additional materials are too close to determine. The electronic structures of these predicted stable compounds are evaluated, seeking potential new material functionalities.

show abstract

High‐T_C Ferromagnetic Semiconductor‐Like Behavior and Unusual Electrical Properties in Compounds with a 2×2×2 Superstructure of the Half‐Heusler Phase

Xiong

Okamoto

Waki

et al. 2012

Chemistry A European J

View full text Add to dashboard Cite

Heusler phases, including the full- and half-Heusler families, represent an outstanding class of multifunctional materials on account of their great tunability in compositions, valence electron counts (VEC), and properties. Here we demonstrate a systematic design of a series of new compounds with a 2×2×2 superstructure of the half-Heusler unit cell in X-Y-Z (X=Fe, Ru, Co, Rh, Ir; Y=Zn, Mn; Z=Sn, Sb) systems. Their structures were solved by using both powder and single-crystal X-ray diffraction, and also directly observed by using high-angle annular dark-field imaging in a scanning transmission electron microscope (HAADF-STEM). The VEC values of these new compounds span a wide and continuous range comparable to those for the full- and half-Heusler families, thereby implying tunability in compositions and physical properties in the superstructure. In fact, we observed abnormal electrical properties and a ferromagnetic semiconductor-like behavior with a high and tunable Curie temperature in these superstructures.

show abstract

I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations

Cited by 204 publications

References 26 publications

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

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

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi‐Functional ABX Half‐Heusler Filled Tetrahedral Structures

High‐T_C Ferromagnetic Semiconductor‐Like Behavior and Unusual Electrical Properties in Compounds with a 2×2×2 Superstructure of the Half‐Heusler Phase

Contact Info

Product

Resources

About

I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations

Cited by 204 publications

References 26 publications

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

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

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi‐Functional ABX Half‐Heusler Filled Tetrahedral Structures

High‐TC Ferromagnetic Semiconductor‐Like Behavior and Unusual Electrical Properties in Compounds with a 2×2×2 Superstructure of the Half‐Heusler Phase

Contact Info

Product

Resources

About

High‐T_C Ferromagnetic Semiconductor‐Like Behavior and Unusual Electrical Properties in Compounds with a 2×2×2 Superstructure of the Half‐Heusler Phase