Perspectives on thermoelectrics: from fundamentals to device applications
This review is an update of a previous review (AJ Minnich, et al., Energy Environ. Sci., 2009,
2, 466) published two years ago by some of the co-authors, focusing on progress made in …
2, 466) published two years ago by some of the co-authors, focusing on progress made in …
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
A Ramasubramaniam - Physical Review B—Condensed Matter and Materials …, 2012 - APS
Quasiparticle band structures and optical properties of MoS 2, MoSe 2, MoTe 2, WS 2, and
WSe 2 monolayers are studied using the GW approximation in conjunction with the Bethe …
WSe 2 monolayers are studied using the GW approximation in conjunction with the Bethe …
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
BerkeleyGW is a massively parallel computational package for electron excited-state
properties that is based on the many-body perturbation theory employing the ab initio GW …
properties that is based on the many-body perturbation theory employing the ab initio GW …
Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals
Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach
H Jiang - The Journal of Physical Chemistry C, 2012 - ACS Publications
Molybdenum and tungsten dichalcogenides, MX2 (M= Mo and W; X= S and Se),
characterized by their quasi-two-dimensional layered structure, have attracted intensive …
characterized by their quasi-two-dimensional layered structure, have attracted intensive …
Quasiparticle Spectra from a Nonempirical Optimally Tuned<? format?> Range-Separated Hybrid Density Functional
We present a method for obtaining outer-valence quasiparticle excitation energies from a
density-functional-theory-based calculation, with an accuracy that is comparable to that of …
density-functional-theory-based calculation, with an accuracy that is comparable to that of …
Band gap of C3N4 in the GW approximation
Y Xu, SP Gao - International journal of hydrogen energy, 2012 - Elsevier
Ab initio calculations based on density functional theory are performed to study the stability
of newly proposed C3N4 forms. Heptazine-based g-C3N4 was found to be energetically …
of newly proposed C3N4 forms. Heptazine-based g-C3N4 was found to be energetically …
Nonempirically tuned range-separated DFT accurately predicts both fundamental and excitation gaps in DNA and RNA nucleobases
ME Foster, BM Wong - Journal of chemical theory and …, 2012 - ACS Publications
Using a nonempirically tuned range-separated DFT approach, we study both the
quasiparticle properties (HOMO–LUMO fundamental gaps) and excitation energies of DNA …
quasiparticle properties (HOMO–LUMO fundamental gaps) and excitation energies of DNA …
Tuning the indirect–direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: a quasiparticle GW …
We have calculated the electronic properties of graphene and SiC, GeC and SnC
monolayers in a two-dimensional graphene-like honeycomb structure under various …
monolayers in a two-dimensional graphene-like honeycomb structure under various …