Finite-size correction scheme for supercell calculations in Dirac-point two-dimensional materials

Area of Science:

• Computational materials science
• Condensed matter physics
• Quantum chemistry

Background:

• Modern electronic structure calculations often rely on supercell models, which can be computationally expensive for systems with slow convergence rates.
• Describing doped structures, especially in non-crystalline materials, typically requires large unit cells, increasing computational demand.

Purpose of the Study:

• To present a new computational approach that achieves convergence in formation and adsorption energy calculations for 2D materials using smaller unit cells.
• To demonstrate the efficiency and accuracy of this method for various doped 2D systems.

Main Methods:

• Utilizing a previously unexplored feature of certain 2D materials to enhance calculation convergence.
• Performing Density Functional Theory (DFT) calculations on diverse 2D materials doped with various impurities.

Main Results:

• The proposed method achieves high accuracy in energy calculations with significantly smaller unit cells compared to traditional supercell approaches.
• Demonstrated generality across different 2D hosts and dopants, providing results comparable to those obtained with much larger unit cells.

Conclusions:

• The developed approach offers an efficient route for calculating the physical properties of 2D materials, particularly those with Dirac points and sublattice symmetry-breaking impurities.
• This method substantially reduces the computational resources required for accurate electronic structure calculations in relevant 2D material systems.