First-Principles Studies of Optical and Electronic Properties in 2D Materials

First-principles investigations of two-dimensional (2D) materials have established a quantitative framework for understanding and predicting electronic band structures, optical absorption spectra and excitonic effects at the atomic scale. Ground-state electronic properties are commonly obtained by solving the Kohn–Sham equations of density functional theory, while quasiparticle band gaps and many-body interactions are captured through the GW approximation and the Bethe–Salpeter equation. These methods have elucidated the nature of direct and indirect band gaps in monolayer transition metal dichalcogenides, phosphorene and graphene derivatives, and have quantified exciton binding energies that can exceed several hundred millielectronvolts. First-principles studies have further revealed how doping, strain, heterostructuring and moiré superlattices tailor charge-carrier dynamics, optical anisotropy and valley polarisation. Computational predictions have guided experimental realisation of ultrathin light-emitting diodes, photodetectors and energy-harvesting devices, and have offered design rules for tunable van der Waals heterojunctions. In parallel, advances in high-throughput workflows and machine-learning-augmented platforms are accelerating the discovery of new 2D semiconductors with target band-edge alignments for photocatalysis and transparent electronics. Together, these first-principles approaches are forging a predictive paradigm for the rational design of atomically thin optoelectronic materials with global impact in communication, sensing and sustainable energy technologies.

Research from Nature Portfolio

No recent Nature Portfolio content available.

First-Principles Studies of Optical and Electronic Properties in 2D Materials publication trend

The graph below shows the total number of articles in first-principles studies of optical and electronic properties in 2d materials across all publications each year (not limited to Nature Index journals).

Technical terms

Density functional theory (DFT): A quantum-mechanical method for calculating ground-state electronic structure by mapping many-electron interactions onto non-interacting particles in an effective potential.

GW approximation: A many-body perturbation theory technique that corrects quasiparticle energies by accounting for dynamic screening of electron–electron interactions.

Bethe–Salpeter equation (BSE): An approach for computing optical excitation spectra and exciton binding energies by solving the two-particle electron–hole correlation problem.

Band gap: The energy difference between the valence-band maximum and the conduction-band minimum, determining semiconducting or metallic character.

Oscillator strength: A dimensionless quantity measuring the probability and intensity of optical transitions between electronic states.

References

1. Stability and electronic properties of isomers of B/N co-doped graphene. Applied Nanoscience (2013).
2. Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene. Results in Physics (2020).
3. Abnormally high oscillator strengths of the graphene nanoribbons electronic spectrum: quantum chemistry calculations. RSC Advances (2016).
4. Nanostructured Graphene: An Active Component in Optoelectronic Devices. Nanomaterials (2018).