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Updated: Jun 30, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Predicting two-dimensional semiconductors using conductivity effective mass
Wenjun Zhang1, Zhikun Yao1, Lee A Burton2
1International Centre for Quantum and Molecular Structures, Department of Physics, Shanghai University, Shanghai 200444, China.
Abstract:
In this paper we investigate the relationship between the conductivity effective mass and exfoliation energy of materials to assess whether automatic sampling of the electron band structure can predict the presence of and ease of separating chemically bonded layers. We assess 22 976 materials from the Materials Project database, screen for only those that are thermodynamically stable and identify the 1000 materials with the highest standard deviation for p-type and the 1000 materials with the highest standard deviation for n-type internal conductivity effective mass tensors. We calculate the exfoliation energy of these 2000 materials and report on the correlation between effective mass and exfoliation energy. A relationship is found which is used to identify a previously unconsidered two-dimensional material and could streamline the modelling of other two-dimensional materials in the future.
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