AI Article Synopsis
- The study focuses on improving the electronic transport properties of thermoelectric compounds like TiNiSn by doping with either donor or acceptor atoms to enhance electron or hole conduction.
- It aims to increase both carrier mobility and concentration, which are crucial for optimizing the compound's electronic characteristics.
- Using Density Functional Theory (DFT) calculations and analytical expressions, the research evaluates various dopants' effects on the electronic properties, assessing temperature dependencies for potential n-type or p-type applications in future experiments.
Article Abstract
Optimizing the electronic transport properties of thermoelectric compounds is commonly achieved by either donor or acceptor atom doping to increase the conduction of the appropriate carrier type, electrons or holes, respectively. Enhancing carrier mobility and carrier concentration will both lead to optimized electronic properties. In this work the effect of various dopants on the electronic properties of TiNiSn was explored, by modeling the doping of an ideal compound on the Ti-sublattice with acceptor or donor elements. Using DFT calculations and a set of analytical expressions of transport properties, the temperature dependencies of the electronic properties were calculated, to examine possible n-type or p-type dopants to be used in further experimental studies.
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| http://dx.doi.org/10.1039/d4cp04345f | DOI Listing |
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