We study the electronic properties of two-dimensional (2D) group-III nitrides BN, AlN, GaN, InN, and TlN by first-principles approaches. With increasing group-III atomic number, a decrease of the electronic gap from 6.7 eV to 0 eV takes place. 2D GaN and 2D InN in honeycomb geometry present a direct gap at Γ, while the honeycomb structures of BN and AlN tend to be indirect semiconductors with the valence band maximum at K. Alloying of the nitrides allows tuning the gap with cation composition. Interestingly, Inx Ga1-xN and Inx Tl1-xN alloys enable, with varying x, to construct type I or type II heterostructures. We demonstrate that it is possible to tailor the electronic and optical response from UV to IR. We suggest that 2D InGaN and InTlN heterostructures may efficiently harvest light and serve as building blocks for a future generation of III-V solar cells. Finally, 2D InTlN with a low In content is eligible as the emitter and detector for THz applications
Absorption and emission of pristine-like semiconducting monolayers of Bn, Aln, Gan, and inn are systematically studied by ab-initio methods. We calculate the absorption spectra for in-plane and out-of-plane light polarization including quasiparticle and excitonic effects. Chemical trends with the cation of the absorption edge and the exciton binding are discussed in terms of the band structures. exciton binding energies and localization radii are explained within the Rytova-Keldysh model for excitons in two dimensions. The strong excitonic effects are due to the interplay of low dimensionality, confinement effects, and reduced screening. We find exciton radiative lifetimes ranging from tenths of picoseconds (BN) to tenths of nanoseconds (InN) at room temperature, thus making 2D nitrides, especially inn, promising materials for light-emitting diodes and high-performance solar cells.
The dependence of transmission/absorption of terahertz (THz) radiation on strain in graphene is investigated experimentally and with the aid of ab initio calculations. By applying strain to chosen graphene layer(s), the effective sheet conductance can be fine‐tuned to necessary value to design tunable passive THz components (such as shields, filters, polarizers, etc.) utilizing the high absorption ability of graphene. The positive influence of non‐perfectness of chemically vapor deposited (CVD) graphene for strong tunability versus mechanical deformations is also discussed.
The study of intra and interlayer excitons in 2D semiconducting vdW heterostructures is a very hot topic not only from a fundamental but also an applicative point of view. Due to their strong light–matter interaction, Transition Metal Dichalcogenides (TMD) and group-III nitrides are particularly attractive in the field of opto-electronic applications such as photo-catalytic and photo-voltaic ultra-thin and flexible devices. Using first-principles ground and excited-state simulations, we investigate here the electronic and excitonic properties of a representative nitride/TMD heterobilayer, the AlN/WS2. We demonstrate that the band alignment is of type I, and low energy intralayer excitons are similar to those of a pristine WS2 monolayer. Further, we disentangle the role of strain and AlN dielectric screening on the electronic and optical gaps. These results, although they do not favor the possible use of AlN/WS2 in photo-catalysis, as envisaged in the previous literature, can boost the recently started experimental studies of 2D hexagonal aluminum nitride as a good low screening substrate for TMD-based electronic and opto-electronic devices. Importantly, our work shows how the inclusion of both spin-orbit and many-body interactions is compulsory for the correct prediction of the electronic and optical properties of TMD/nitride heterobilayers.
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