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Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive index appearing in small gap materials and vice-versa. Here, we conduct a first-principles high-throughput study on more than 4000 semiconductors (with a special focus on oxides). Our data confirm the general inverse trend between refractive index and band gap but interesting outliers are also identified. The data are then analyzed through a simple model involving two main descriptors: the average optical gap and the effective frequency. The former can be determined directly from the electronic structure of the compounds, but the latter cannot. This calls for further analysis in order to obtain a predictive model. Nonetheless, it turns out that the negative effect of a large band gap on the refractive index can counterbalanced in two ways: (i) by limiting the difference between the direct band gap and the average optical gap which can be realized by a narrow distribution in energy of the optical transitions and (ii) by increasing the effective frequency which can be achieved through either a high number of transitions from the top of the valence band to the bottom of the conduction or a high average probability for these transitions. Focusing on oxides, we use our data to investigate how the chemistry influences this inverse relationship and rationalize why certain classes of materials would perform better. Our findings can be used to search for new compounds in many optical applications both in the linear and non-linear regime (waveguides, optical modulators, laser, frequency converter, etc.).
Identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPE) requires a deep understanding of underlying carrier recombination mechanisms. Yet, the dominant mechanism of carrier recombination at def
Herein, we performed ab initio screening to identify the best doping of LiNiO2 to achieve improved cycle performance in lithium ion batteries. The interlayer interaction that dominates the c-axis contraction and overall performance was captured well
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the fast growi
We discovered that perovskite (Ba,La)SnO3 can have excellent carrier mobility even though its band gap is large. The Hall mobility of Ba0.98La0.02SnO3 crystals with the n-type carrier concentration of sim 8-10times10 19 cm-3 is found to be sim 103 cm
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput structure scr