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Two dimensional (2D) materials continue to hold great promise for future electronics, due to their atomic-scale thicknesses and wide range of tunable properties. However, commercial efforts in this field are relatively recent, and much progress is required to fully realize 2D materials for commercial success. Here, we present a roadmap for the realization of electronic-grade 2D materials. We discuss technology drivers, along with key aspects of synthesis and materials engineering required for development of these materials. Additionally, we highlight several fundamental milestones required for realization of electronic-grade 2D materials, and intend this article to serve as a guide for researchers in the field.
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains
Recently, a group of MAX phases, (Mo$_{2/3}$Y$_{1/3}$)$_2$AlC, (Mo$_{2/3}$Sc$_{1/3}$)$_2$AlC, (W$_{2/3}$Sc$_{1/3}$)$_2$AlC, (W$_{2/3}$Y$_{1/3}$)$_2$AlC, and (V$_{2/3}$Zr$_{1/3}$)$_2$AlC, with in-plane ordered double transition metals, named iMAX phas
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds with differen
We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions fro
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $sigma$ and $S$ based on the complex