First-principles calculation method and its applications for two-dimensional materials

TL;DR

This paper introduces a real-space finite-difference computational method within density functional theory for accurately studying electronic and magnetic properties of two-dimensional materials, demonstrated on MoS2 monolayers.

Contribution

The paper develops a novel real-space finite-difference approach tailored for 2D materials, enabling precise boundary condition treatment and property calculations.

Findings

Electronic band structures of 2D materials computed successfully.

Modulation of electronic and magnetic properties in MoS2 monolayers demonstrated.

Method enhances accuracy for 2D material simulations.

Abstract

We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density functional theory. The real-space finite-difference formalism enables us to treat truly 2D computational models by imposing individual boundary condition on each direction. The formulae for practical computations under the boundary conditions specific to the 2D materials are derived and the electronic band structures of 2D materials are demonstrated using the proposed method. Additionally, we introduce other first-principles works on the MoS2 monolayer focusing on the modulation of electronic and magnetic properties originating from lattice defects.