BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

Deslippe, Jack; Samsonidze, Ge. G.; Strubbe, David A.; Jain, Manish; Cohen, Marvin L.; Louie, Steven G.

doi:10.1016/j.cpc.2011.12.006

Cited by 856 publications

(927 citation statements)

References 49 publications

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“…53 A 6×6×6 sampling of the Brillouin zone was used together with the plane wave cutoff of 300 eV. The GW calculations 60 were performed using a fully relativistic, two-component formalism 61 with the Quantum ESPRESSO 62 package for the mean-field PBE calculations and the BerkeleyGW package 63 for the actual GW calculations. Pseudopotentials were generated using the ONCVPSP package.…”

Section: Methodsmentioning

confidence: 99%

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

et al. 2017

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ABSTRACT:Recently, there has been an explosive growth in research based on hybrid lead-halide perovskites for photovoltaics owing to rapid improvements in efficiency. The advent of these materials for solar applications has led to widespread interest in understanding the key enabling properties of these materials. This has resulted in renewed interest in related compounds and a search for materials that may replicate the defect-tolerant properties and long lifetimes of the hybrid lead-halide perovskites. Given the rapid pace of development of the field, the rises in efficiencies of these systems have outpaced the more basic understanding of these materials. Measuring or calculating the basic properties, such as crystal/electronic structure and composition, can be challenging because some of these materials have anisotropic structures, and/or are composed of both heavy metal cations and volatile, mobile, light elements. Some consequences are beam damage during characterization, composition change under vacuum, or compound effects, such as the alteration of the electronic structure through the influence of the substrate. These effects make it challenging to understand the basic properties integral to optoelectronic operation. Compounding these difficulties is the rapid pace with which the field progresses. This has created an ongoing need to continually evaluate best practices with respect to characterization and calculations, as well as to identify inconsistencies in reported values to determine if those inconsistencies are rooted in characterization methodology or materials synthesis. This article describes the difficulties in characterizing hybrid lead-halide perovskites and new materials, and how these challenges may be overcome. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 challenges discussed. The focus in this article is on crystallography, composition measurements, photoemission spectroscopy and calculations on perovskites and new, related absorbers. We suggest how some of the important artifacts could be avoided and how the reporting for each technique could be streamlined between groups to ensure reproducibility as the field progresses.

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Section: Methodsmentioning

confidence: 99%

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

et al. 2017

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“…In the expression for the self-energy, these include summations over reciprocal lattice vectors, summations over unoccupied states, and Brillouin zone summations. 22,24 The calculation of the screened Coulomb interaction W, also has a summation over unoccupied bands that must be carefully considered. 22,24 As discussed in Ref.…”

Section: B Gw Calculationsmentioning

confidence: 99%

“…22,24 The calculation of the screened Coulomb interaction W, also has a summation over unoccupied bands that must be carefully considered. 22,24 As discussed in Ref. 26, these parameters are not all independent of one another, and thus some care must be taken in order to estimate uncertainties in the precision of the calculation.…”

Section: B Gw Calculationsmentioning

confidence: 99%

Quasiparticle band structures and interface physics of SnS and GeS

Malone

Kaxiras

2013

Phys. Rev. B

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We perform first principles, density-functional-theory calculations of the electronic structure for the layered bulk materials SnS and GeS which are of interest for photovoltaic applications. Band gap corrections are computed within the GW approximation to the electron self-energy. The resulting quasiparticle gaps in both SnS and GeS are in excellent agreement with the majority of existing experimental measurements. In order to better understand the possible use of GeS layers as a carrier-confining barrier within a SnS-based photovoltaic device, we compute the band offsets for different orientations of a SnS/GeS heterojunction. We find the valence band offsets to be almost independent of interfacial direction while the conduction band offsets show a strong anisotropy as a result of the variation in the band gap caused by epitaxial strain along the different directions.

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“…(3),(4)) equations. These are then solved with the PARATEC [52] and BerkeleyGW [53] codes, which we modified to handle range-separated hybrids (see SI for a complete discussion). Figure 1 (a) shows the resulting band structure and density of states (DOS) calculated from LDA, OT-SRSH, and GW eigenvalues.…”

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confidence: 99%

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

et al. 2015

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We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of generalized Kohn-Sham theory, allows for accurate prediction of exciton binding energies. We demonstrate our approach through first principles calculations of one-and two-particle excitations in pentacene, a molecular semiconducting crystal, where our work is in excellent agreement with experiments and prior computations. We further show that with one adjustable parameter, set to produce an accurate bandgap, this method accurately predicts band structures and optical spectra of silicon and lithium flouride, prototypical covalent and ionic solids. Our findings indicate that for a broad range of extended bulk systems, this method may provide a computationally inexpensive alternative to many-body perturbation theory, opening the door to studies of materials of increasing size and complexity.

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BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

Cited by 856 publications

References 49 publications

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

Quasiparticle band structures and interface physics of SnS and GeS

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

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