TY - JOUR
T1 - One-Particle and Excitonic Band Structure in Cubic Boron Arsenide
AU - Acharya, Swagata
AU - Pashov, Dimitar
AU - Katsnelson, Mikhail I.
AU - van Schilfgaarde, Mark
N1 - Funding Information:
M.I.K. and S.A. were supported by the ERC Synergy Grant, project 854843 FASTCORR (Ultrafast dynamics of correlated electrons in solids). M.v.S. (and S.A. in the late stages of this work) were supported the by the Computational Chemical Sciences program within the Office of Basic Energy Sciences, U.S. Department of Energy under contract no. DE‐AC36‐08GO28308. The authors acknowledge PRACE for awarding us access to Irene‐Rome hosted by TGCC, France and Juwels Booster and Cluster, Germany. Late stages of calculations were performed using computational resources sponsored by the Department of Energy: the Eagle facility at NREL, sponsored by the Office of Energy Efficiency and also the National Energy Research Scientific Computing Center, under contract no. DE‐AC02‐05CH11231 using NERSC award BES‐ERCAP0021783.
Funding Information:
M.I.K. and S.A. were supported by the ERC Synergy Grant, project 854843 FASTCORR (Ultrafast dynamics of correlated electrons in solids). M.v.S. (and S.A. in the late stages of this work) were supported the by the Computational Chemical Sciences program within the Office of Basic Energy Sciences, U.S. Department of Energy under contract no. DE-AC36-08GO28308. The authors acknowledge PRACE for awarding us access to Irene-Rome hosted by TGCC, France and Juwels Booster and Cluster, Germany. Late stages of calculations were performed using computational resources sponsored by the Department of Energy: the Eagle facility at NREL, sponsored by the Office of Energy Efficiency and also the National Energy Research Scientific Computing Center, under contract no. DE-AC02-05CH11231 using NERSC award BES-ERCAP0021783.
Publisher Copyright:
© 2023 Wiley-VCH GmbH.
PY - 2024/1
Y1 - 2024/1
N2 - Cubic BAs has received recent attention for its large electron and hole mobilities and large thermal conductivity. This is a rare and much desired combination in semiconductor industry: commercial semiconductors typically have high electron mobilities, or hole mobilities, or large thermal conductivities, but not all of them together. Herein, predictions from an advanced self-consistent many-body perturbative theory are reported and it is shown that with respect to one-particle properties, BAs is strikingly similar to Si. There are some important differences, notably there is an unusually small variation in the valence band masses. With respect to two-particle properties, significant differences with Si appear. The excitonic spectrum for both q = 0 and finite q is reported, and it is shown that while the direct gap in cubic BAs is about 4 eV, dark excitons can be observed down to about ≈1.5 eV, which may play a crucial role in application of BAs in optoelectronics.
AB - Cubic BAs has received recent attention for its large electron and hole mobilities and large thermal conductivity. This is a rare and much desired combination in semiconductor industry: commercial semiconductors typically have high electron mobilities, or hole mobilities, or large thermal conductivities, but not all of them together. Herein, predictions from an advanced self-consistent many-body perturbative theory are reported and it is shown that with respect to one-particle properties, BAs is strikingly similar to Si. There are some important differences, notably there is an unusually small variation in the valence band masses. With respect to two-particle properties, significant differences with Si appear. The excitonic spectrum for both q = 0 and finite q is reported, and it is shown that while the direct gap in cubic BAs is about 4 eV, dark excitons can be observed down to about ≈1.5 eV, which may play a crucial role in application of BAs in optoelectronics.
KW - dark excitons
KW - isotropic hole massses
KW - Luttinger parameters
KW - optoelectronics
UR - http://www.scopus.com/inward/record.url?scp=85161130163&partnerID=8YFLogxK
U2 - 10.1002/pssr.202300156
DO - 10.1002/pssr.202300156
M3 - Article
AN - SCOPUS:85161130163
SN - 1862-6254
VL - 18
JO - Physica Status Solidi - Rapid Research Letters
JF - Physica Status Solidi - Rapid Research Letters
IS - 1
M1 - 2300156
ER -