Thermoelectric properties and modulation doping of ultrawide-bandgap nitride monolayers
Abstract
Two-dimensional III-nitride alloys provide a composition-tunable platform for exploring thermoelectric transport and intrinsic electric-field tolerance. We combine first-principles electronic-structure calculations with semiclassical transport for ordered monolayer BxAl1−xN and BxGa1−xN. State-dependent momentum relaxation times computed with AMSET include acoustic deformation-potential and piezoelectric scattering. Using a common, temperature-independent lattice thermal conductivity of 550 W/mK, we predict maximum thermoelectric figure of merit ZT>2.5 for selected p- and n-type monolayers and ZT>2 at 300~K for n-type B0.25Ga0.75N. Composition-dependent band curvature, screening, and scattering help interpret the different p- and n-type responses. Vacuum-referenced band alignments identify candidate modulation-doping partners for both carrier types; explicit hGaN/V2O5 calculations yield a hole surface density of approximately 1.6×1014 cm−2. A separate phenomenological model using the band gap and maximum phonon frequency predicts intrinsic breakdown fields of 20.06 and 20.74 MVcm for the Al- and Ga-containing x=0.75 alloys, respectively. These results motivate further investigation for thermoelectric and high-field power-electronic applications. The ZT values apply to the specified scattering and lattice-conductivity models, while the breakdown estimates require validation for monolayers and do not resolve field direction.
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BibTeX
@misc{barr2026thermoelectric,
title = {{Thermoelectric properties and modulation doping of ultrawide-bandgap nitride monolayers}},
author = {Ariel R. Barr},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.31777},
eprint = {2610.31777},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.31777},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Thermoelectric properties and modulation doping of ultrawide-bandgap nitride monolayers
AU - Ariel R. Barr
PY - 2026
DA - 2026/10/22
PB - arXiv
DO - 10.48550/arxiv.2610.31777
UR - https://arxiv.org/abs/2610.31777
AB - Two-dimensional III-nitride alloys provide a composition-tunable platform for exploring thermoelectric transport and intrinsic electric-field tolerance. We combine first-principles electronic-structure calculations with semiclassical transport for ordered monolayer B_xAl_1−xN and B_xGa_1−xN. State-dependent momentum relaxation times computed with AMSET include acoustic deformation-potential and piezoelectric scattering. Using a common, temperature-independent lattice thermal conductivity of 550 W/mK, we predict maximum thermoelectric figure of merit ZT>2.5 for selected p- and n-type monolayers and ZT>2 at 300~K for n-type B_0.25Ga_0.75N. Composition-dependent band curvature, screening, and scattering help interpret the different p- and n-type responses. Vacuum-referenced band alignments identify candidate modulation-doping partners for both carrier types; explicit hGaN/V_2O_5 calculations yield a hole surface density of approximately 1.6×10^14 cm^−2. A separate phenomenological model using the band gap and maximum phonon frequency predicts intrinsic breakdown fields of 20.06 and 20.74 MVcm for the Al- and Ga-containing x=0.75 alloys, respectively. These results motivate further investigation for thermoelectric and high-field power-electronic applications. The ZT values apply to the specified scattering and lattice-conductivity models, while the breakdown estimates require validation for monolayers and do not resolve field direction.
ER -