Search Results (6)

Since the definitions of the two-dimensional (2D) optical absorption coefficient and photoconductivity are independent of the thickness of 2D materials, they are more suitable than the dielectric function to describe the optical properties of 2D materials. Based on the many-body GW method and the Bethe–Salpeter equation, we calculated the quasiparticle electronic structure, optical absorbance, and complex photoconductivity of 2D InSe from a single layer (1L) to three layers (3L). The calculation results show that the energy difference between the direct and indirect band gaps in 1L, 2L, and 3L InSe is so small that strain can readily tune its electronic structure. The 2D optical absorbance results calculated taking into account exciton effects show that light absorption increases rapidly near the band gap. Strain modulation of 1L InSe shows that it transforms from an indirect bandgap semiconductor to a direct bandgap semiconductor in the biaxial compressive strain range of −1.66 to −3.60%. The biaxial compressive strain causes a slight blueshift in the energy positions of the first and second absorption peaks in monolayer InSe while inducing a measurable redshift in the energy positions of the third and fourth absorption peaks. Full article

Exciton–polaritons, which are bosonic quasiparticles with an extremely low mass, play a key role in understanding macroscopic quantum effects related to Bose–Einstein condensation (BEC) in solid-state systems. The study of trapped polaritons in a potential well provides an ideal platform for manipulating polariton condensates, enabling polariton lasing with specific formation in k-space. Here, we realize quantized microcavity polariton lasing in simple harmonic oscillator (SHO) states based on spatial localized excitons in InGaN/GaN quantum wells (QWs). Benefiting from the high exciton binding energy (90 meV) and large oscillator strength of the localized exciton, room-temperature (RT) polaritons with large Rabi splitting (61 meV) are obtained in a strongly coupled microcavity. The manipulation of polariton condensates is performed through a parabolic potential well created by optical pump control. Under the confinement situation, trapped polaritons are controlled to be distributed in the selected quantized energy sublevels of the SHO state. The maximum energy spacing of 11.3 meV is observed in the SHO sublevels, indicating the robust polariton trapping of the parabolic potential well. Coherent quantized polariton lasing is achieved in the ground state of the SHO state and the coherence property of the lasing is analyzed through the measurements of spatial interference patterns and g⁽²⁾(τ). Our results offer a feasible route to explore the manipulation of macroscopic quantum coherent states and to fabricate novel polariton devices towards room-temperature operations. Full article

We present an ab initio study on quasiparticle (QP) excitations and excitonic effects in two-dimensional (2D) GaN based on density-functional theory and many-body perturbation theory. We calculate the QP band structure using $GW$ approximation, which generates an indirect band gap of $4.83$ eV ($\mathrm{K}\to \Gamma$) for 2D GaN, opening up $1.24$ eV with respect to its bulk counterpart. It is shown that the success of plasmon-pole approximation in treating the 2D material benefits considerably from error cancellation. On the other hand, much better gaps, comparable to $GW$ ones, could be obtained by correcting the Kohn–Sham gap with a derivative discontinuity of the exchange–correlation functional at much lower computational cost. To evaluate excitonic effects, we solve the Bethe–Salpeter equation (BSE) starting from Kohn–Sham eigenvalues with a scissors operator to open the single-particle gap. This approach yields an exciton binding energy of $1.23$ eV in 2D GaN, which is in good agreement with the highly demanding $GW$-BSE results. The enhanced excitonic effects due to reduced dimensionality are discussed by comparing the optical spectra from BSE calculations with that by random-phase approximation (RPA) for both the monolayer and bulk GaN in wurtzite phase. Additionally, we find that the spin–orbit splitting of excitonic peaks is noticeable in 2D GaN but buried in the bulk crystal. Full article

We conducted a systematic investigation using state-of-the-art techniques on the electronic and optical properties of two crystals of alkaline earth metal fluorides, namely rutile MgF${}_2$ and cubic SrF${}_2$. For these two crystals of different symmetry, we present density functional theory (DFT), many-body perturbation theory (MBPT), and Bethe–Salpeter equation (BSE) calculations. We calculated a variety of properties, namely ground-state energies, band-energy gaps, and optical absorption spectra with the inclusion of excitonic effects. The quantities were obtained with a high degree of convergence regarding all bulk electronic and optical properties. Bulk rutile MgF${}_2$ has distinguished ground-state and excited-state properties with respect to the other cubic fluoride SrF${}_2$ and the other members of the alkaline earth metal fluoride family. The nature of the fundamental gaps and estimates of the self-energy and excitonic effects for the two compounds are presented and discussed in detail. Our results are in good accordance with the measurements and other theoretical–computational data. A comparison is made between the excitation and optical properties of bulk rutile MgF${}_2$, cubic SrF${}_2$, and the corresponding clusters, for which calculations have recently been published, confirming strong excitonic effects in finite-sized systems. Full article

Two-dimensional semiconductors inside optical microcavities have emerged as a versatile platform to explore new hybrid light–matter quantum states. A strong light–matter coupling leads to the formation of exciton-polaritons, which in turn interact with the surrounding electron gas to form quasiparticles called polaron-polaritons. Here, we develop a general microscopic framework to calculate the properties of these quasiparticles, such as their energy and the interactions between them. From this, we give microscopic expressions for the parameters entering a Landau theory for the polaron-polaritons, which offers a simple yet powerful way to describe such interacting light–matter many-body systems. As an example of the application of our framework, we then use the ladder approximation to explore the properties of the polaron-polaritons. Furthermore, we show that they can be measured in a non-demolition way via the light transmission/reflection spectrum of the system. Finally, we demonstrate that the Landau effective interaction mediated by electron-hole excitations is attractive leading to red shifts of the polaron-polaritons. Our work provides a systematic framework to study exciton-polaritons in electronically doped two-dimensional materials such as novel van der Waals heterostructures. Full article

Monolayer group-IV tellurides with phosphorene-derived structures are attracting increasing research interest because of their unique properties. Here, we systematically studied the quasiparticle electronic and optical properties of two-dimensional group-IV tellurides (SiTe, GeTe, SnTe, PbTe) using the GW and Bethe–Salpeter equation method. The calculations revealed that all group-IV tellurides are indirect bandgap semiconductors except for monolayer PbTe with a direct gap of 1.742 eV, while all of them are predicted to have prominent carrier transport ability. We further found that the excitonic effect has a significant impact on the optical properties for monolayer group-IV tellurides, and the predicted exciton binding energy is up to 0.598 eV for SiTe. Interestingly, the physical properties of monolayer group-IV tellurides were subject to an increasingly isotropic trend: from SiTe to PbTe, the differences of the calculated quasiparticle band gap, optical gap, and further exciton binding energy along different directions tended to decrease. We demonstrated that these anisotropic electronic and optical properties originate from the structural anisotropy, which in turn is the result of Coulomb repulsion between non-bonding electron pairs. Our theoretical results provide a deeper understanding of the anisotropic properties of group-IV telluride monolayers. Full article