Excitonic effects in GeC hybrid: Many-body Green's function calculations

Drissi, L.B.; Ramadan, F.Z.

doi:10.1016/j.physe.2015.07.030

Cited by 48 publications

(19 citation statements)

References 33 publications

(39 reference statements)

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“…Local field effects (LFE) are also considered using GGA and the Random Phase Approximation (RPA). Similar to graphene [32] and pure GeC monolayer [46], :…”

Section: Data Inmentioning

confidence: 94%

Halogenation of SiC for band-gap engineering and excitonic functionalization

Drissi

Ramadan

Lounis

2017

J. Phys.: Condens. Matter

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The optical excitation spectra and excitonic resonances are investigated in systematically functionalized SiC with Fluorine and/or Chlorine utilizing density functional theory in combination with many-body perturbation theory. The latter is required for a realistic description of the energy band-gaps as well as for the theoretical realization of excitons. Structural, electronic and optical properties are scrutinized and show the high stability of the predicted two-dimensional materials. Their realization in laboratory is thus possible. Large band-gaps of the order of 4 eV are found in the so-called GW approximation, with the occurrence of bright excitons, optically active in the four investigated materials. Their binding energies vary from 0.9 eV to 1.75 eV depending on the decoration choice and in one case, a dark exciton is foreseen to exist in the fully chlorinated SiC. The wide variety of opto-electronic properties suggest halogenated SiC as interesting materials with potential not only for solar cell applications, anti-reflection coatings or high-reflective systems but also for a possible realization of excitonic Bose-Einstein condensation.

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“…Local field effects (LFE) are also considered using GGA and the Random Phase Approximation (RPA). Similar to graphene [32] and pure GeC monolayer [46], :…”

Section: Data Inmentioning

confidence: 94%

Halogenation of SiC for band-gap engineering and excitonic functionalization

Drissi

Ramadan

Lounis

2017

J. Phys.: Condens. Matter

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“…Because of silicon's tendency for sp 3 hybridization, silicene also has a buckled structure which preserves linear dispersion at the GW level of theory (Wei et al, 2013). As with graphene, the electronic structures of silicene and germanene (monolayer Ge) subject to hydrogenation, strain, and hybridization with other materials have been studied with GW (Wei and Jacob, 2013b; Drissi and Ramadan, 2015a,b; Wang et al, 2015; Yan et al, 2015; Wang and Wu, 2017).…”

Section: Two-dimensional Materialsmentioning

confidence: 99%

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

2019

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The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged excitations as measured in direct or inverse photoemission spectroscopy. The number of GW calculations in the past two decades has exploded with increased computing power and modern codes. The success of GW can be attributed to many factors: favorable scaling with respect to system size, a formal interpretation for charged excitation energies, the importance of dynamical screening in real systems, and its practical combination with other theories. In this review, we provide an overview of these formal and practical considerations. We expand, in detail, on the choices presented to the scientist performing GW calculations for the first time. We also give an introduction to the many-body theory behind GW , a review of modern applications like molecules and surfaces, and a perspective on methods which go beyond conventional GW calculations. This review addresses chemists, physicists and material scientists with an interest in theoretical spectroscopy. It is intended for newcomers to GW calculations but can also serve as an alternative perspective for experts and an up-to-date source of computational techniques.

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“…14,15 2D GeC monolayer has a planar structure which is dynamically stable and has a good optoelectronic performance. [16][17][18] Due to the higher Poisson's ratio and lower stiffness of GeC monolayer as compared to graphene, 19 it achieves enhanced electronic, optoelectronic, and photovoltaic device applications. 20 Similar to GeC monolayer, graphene-like gallium nitride (g-GaN) has also received much attention due to its semiconducting character with a wide band of about 4 eV.…”

Section: Introductionmentioning

confidence: 99%