In Pursuit of 2D Materials for Maximum Optical Response

Despite being only a few atoms thick, single-layer two-dimensional (2D) materials display strong electron–photon interactions that could be utilized in efficient light modulators on extreme subwavelength scales. In various applications involving light modulation and manipulation, materials with strong optical response at different wavelengths are required. Using qualitative analytical modeling and first-principles calculations, we determine the theoretical limit of the maximum optical response such as absorbance (A) and reflectance (R) in 2D materials and also conduct a computational survey to seek out those with best A and R in various frequency ranges, from mid-infrared to deep-ultraviolet. We find that 2D boron has broadband reflectance R > 99% for >100 layers, surpassing conventional thin films of bulk metals such as silver. Moreover, we identify 2D monolayer semiconductors with maximum response, for which we obtain quantitative estimates by calculating quasiparticle energies and accounting for excitonic effects by solving the Bethe–Salpeter equation. We found several monolayer semiconductors with absorbances ≳30% in different optical ranges, which are more than half of the maximum possible value, Alim = 1/2, for a freestanding 2D material. Our study predicts 2D materials which can potentially be used in ultrathin reflectors and absorbers for optoelectronic application in various frequency ranges.