Semiconducting half-Heusler (HH, XYZ) phases are promising thermoelectric {materials|supplies|components} owing to their versatile electronic properties. {Because the|Since the} valence band of half-Heusler phases {benefit|advantage} {from the|in the} valence band extrema at {several|a number of|numerous|many|various|quite a few} high-symmetry points {in the|within the|inside the} Brillouin zone (BZ), {it is|it’s|it really is|it truly is|it can be|it is actually} {possible|feasible|achievable|attainable|doable|probable} to engineer {better|much better|far better|greater|superior|improved} p-type HH {materials|supplies|components} {through|via|by means of|by way of} band convergence. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the thermoelectric {studies|research} of n-type HH phases {have been|happen to be|have already been} lagging behind {since the|because the} conduction band minimum is {always|usually|often|constantly|generally|normally} {at the|in the} {same|exact same|identical|very same|similar} high-symmetry point (X) {in the|within the|inside the} BZ, {giving|providing} the impression that {there is|there’s|there is certainly} {little|small|tiny} {opportunity|chance} for band engineering. {Here|Right here} we study the n-type orbital diagram of 69 HHs, and show that {there are|you will find|you’ll find|you can find|you will discover|there are actually} two competing conduction bands with {very|extremely|really|quite|incredibly|pretty} {different|various|distinct|diverse|unique|distinctive} {effective|efficient|successful|powerful|productive|helpful} masses {actually|really|truly|in fact|essentially|basically} {at the|in the} {same|exact same|identical|very same|similar} X point {in the|within the|inside the} BZ, which {can be|may be|could be|might be|is often|is usually} engineered {to be|to become} converged. The two conduction bands are dominated by the d orbitals of X and Y atoms, respectively. The {energy|power} offset {between|in between|among|amongst|involving} the two bands {depends on|depends upon|is determined by|is dependent upon|will depend on} the {difference|distinction} in electron configuration and electronegativity {of the|from the|in the|on the|with the|of your} X and Y atoms. {Based on|According to|Depending on|Determined by} the orbital phase diagram, we {provide|offer|supply|give|present|deliver} the {strategy|technique|method|approach|tactic} to engineer the conduction band convergence by mixing the HH compounds {with the|using the|with all the|together with the} reverse band offsets. We demonstrate the {strategy|technique|method|approach|tactic} by alloying VCoSn and TaCoSn. The V0.5Ta0.5CoSn mixture presents the {high|higher} conduction band convergence and corresponding {significantly|considerably|substantially|drastically} {larger|bigger} density-of-states {effective|efficient|successful|powerful|productive|helpful} mass than either VCoSn or TaCoSn. Our {work|function|perform|operate} indicates that analyzing the orbital character of band edges {provides|offers|gives|supplies|delivers} new insight into engineering thermoelectric {performance|overall performance|efficiency|functionality} of HH compounds. 4-Bromo-1-(3-fluorophenyl)-1H-pyrazole web 2-Chloro-1,7-naphthyridin-8(7H)-one Price PMID:34816786
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