Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry

نویسندگان

چکیده

Two conduction bands with very different effective masses are usually at the X point in half-Heusler Brillouin zone. Our orbital phase diagram provides feasible strategies to converge these two for thermoelectric enhancement.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study

© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 1 wileyonlinelibrary.com respectively. κ , in turn, can typically be split into a sum of vibrational ( κ l ) and electronic ( κ e ) contributions. To design useful thermoelectric materials, the power factor ( P = σS 2 ) must be improved and the thermal conductivity reduced. Nanostructuring approaches may signifi cantly improve ZT . [ 5 ] Still, ...

متن کامل

Half-Heusler semiconductors as piezoelectrics.

We use a first-principles rational-design approach to demonstrate the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials. We perform a high-throughput scan of a large number of compounds, testing for insulating character and calculating structural, dielectric, and piezoelectric properties. Our results provide guidance for the experim...

متن کامل

Covalent bonding and the nature of band gaps in some half-Heusler compounds

Half-Heusler compounds XYZ, also called semi-Heusler compounds, crystallize in the MgAgAs structure, in the space group F 4̄3m. We report a systematic examination of band gaps and the nature (covalent or ionic) of bonding in semiconducting 8and 18electron half-Heusler compounds through first-principles density functional calculations. We find the most appropriate description of these compounds f...

متن کامل

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials

Solid-state thermoelectric technology offers a promising solution for converting waste heat to useful electrical power. Both high operating temperature and high figure of merit zT are desirable for high-efficiency thermoelectric power generation. Here we report a high zT of ∼1.5 at 1,200 K for the p-type FeNbSb heavy-band half-Heusler alloys. High content of heavier Hf dopant simultaneously opt...

متن کامل

Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials

Band structure parameters, such as the band gap, can be estimated using electrical transport properties. In many thermoelectric studies, the temperature dependent Seebeck coefficient is used to estimate the band gap using the Goldsmid–Sharp band gap formula: Eg 1⁄4 2eSmaxTmax. This important, fundamental parameter is useful for characterizing and understanding any semiconductor, but it is parti...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of materials chemistry. A, Materials for energy and sustainability

سال: 2022

ISSN: ['2050-7488', '2050-7496']

DOI: https://doi.org/10.1039/d1ta09377k