Accurate high-throughput screening of I-II-V 8-electron Half-Heusler compounds for renewable-energy applications

Abstract

Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles calculations in the search of potential candidates for renewable energy applications like thermoelectric (TE), solar harvesting, topological insulator (TI) and transparent conductor (TC) applications. The initial screening parameters used for our study are chemical and thermal stability, band gap, nature of bandgap and band inversion strength. We have performed quasistatic G0W0 calculation starting from HSE groundstate wavefunction to predict the most accurate estimation of bandgap for these class of compounds. A total of 960 compounds were simulated. 121 out of 960 compounds were found to be thermally and chemically stable. 31 compounds with bandgap less than 1.5 eV were studied for thermoelectric application out of which 13 compounds were found to show thermoelectric figure of merit ZT > 0.7 for both p-type and n-type conduction. 30 compounds with band gap 1-1.8 eV were studied for optoelectronic application out of which 13 compounds were found to show Spectroscopic Limited Maximum Efficiency (SLME) more than 20%, comparable to existing state of the art materials. 21 compounds were found to show band inversion at ambient conditions which is a necessary condition for topological insulators. The surface band structure calculations for one of the promising candidate was done to check robustness of the topological behaviour. 29 compounds were found to have bandgap more than 2 eV which are promoted for transparent conductor applications with further band engineering. We strongly believe that our calculations will give useful insights to experimentalists for synthesizing and investigating proposed compounds for different energy applications.

arXiv comment11 pages, 13 figures

References in corpus (21)

• Quantum Spin Hall Effect in Graphene
• BoltzTraP. A code for calculating band-structure dependent quantities
• Topological Insulators in Three Dimensions
• WannierTools: An open-source software package for novel topological materials
• The GW method
• Topological Insulator Materials
• Tunable Multifunctional Topological Insulators in Ternary Heusler Compounds
• An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection
• A new platform for topological quantum phenomena : Topological Insulator states in thermoelectric Heusler-related ternary compounds
• Computing topological invariants without inversion symmetry
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators
• Recent Advances in Nanostructured Thermoelectric Half-Heusler Compounds
• Half-Heusler semiconductors as piezoelectrics
• Quantum spin Hall effect in three dimensional materials: Lattice computation of Z${}_2$ topological invariants and its application to Bi and Sb
• Observation of Unusual Topological Surface States in Half-Heusler Compounds LnPtBi (Ln=Lu, Y)
• Design and discovery of a novel Half-Heusler transparent hole conductor made of all-metallic heavy elements
• High throughput screening for spin-gapless semiconductors in quaternary Heusler compounds
• Double Perovskites overtaking the single perovskites : A set of new solar harvesting materials with much higher stability and efficiency
• Discovering new two-dimensional topological insulators from computational screening
• High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

Cited by in corpus (5)

• Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation
• Double Half-Heusler Alloys X${}_2$Ni${}_2$InSb (X= Zr/Hf) with promising Thermoelectric Performance: Role of varying structural phases
• First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound
• Many-body \textit{ab initio} study of quasiparticles, optical excitations, and excitonic properties in LiZnAs and ScAgC for photovoltaic applications
• Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics