Thermoelectric properties of HfN/ScN metal/semiconductor superlattices: a first-principles study

Bivas Saha, Birck Nanotechnology Center, Purdue University
Timothy D. Sands, Birck Nanotechnology Center, Purdue University
Umesh V. Waghmare, Council of Scientific & Industrial Research (CSIR) - India, Jawaharlal Nehru Center for Advanced Scientific Research

Date of this Version



Bivas Saha, Timothy D Sands and Umesh V Waghmare 2012 J. Phys.: Condens. Matter 24 415303 doi:10.1088/0953-8984/24/41/415303


Nitride-based metal/semiconductor superlattices are promising candidates for high-temperature thermoelectric applications. Motivated by recent experimental studies, we perform first-principles density functional theory based analysis of electronic structure, vibrational spectra and transport properties of HfN/ScN metal/semiconductor superlattices for their potential applications in thermoelectric and thermionic energy conversion devices. Our results suggest (a) an asymmetric linearly increasing density of states and (b) flattening of conduction bands along the cross-plane Gamma-Z direction near the Fermi energy of these superlattices, as is desirable for a large power factor. The n-type Schottky barrier height of 0.13 eV at the metal/semiconductor interface is estimated by the microscopic averaging technique of the electrostatic potential. Vibrational spectra of these superlattices show softening of transverse acoustic phonon modes and localization of ScN phonons in the vibrational energy gap between the HfN (metal) and ScN (semiconductor) states. Our estimates of lattice thermal conductivity within the Boltzmann transport theory suggests up to two orders of magnitude reduction in the cross-plane lattice thermal conductivity of these superlattices compared to their individual bulk components.


Nanoscience and Nanotechnology