2DSdb

2DSdb provides a database of two-dimensional semiconductor materials and heterostructures derived from high-throughput first-principles calculations to support computational modeling and design of 2D semiconductors.

Key Features:

• Curated 2D Semiconductor Dataset: Contains 73 direct-gap and 183 indirect-gap nonmagnetic two-dimensional semiconductors identified from screening nearly 1000 monolayer structures.
• First-Principles Property Data: Includes computed material properties such as lattice constants, formation energy, Young's modulus, Poisson's ratio, shear modulus, anisotropic effective mass, band structure, band gap, ionization energy, electron affinity, and simulated scanning tunneling microscopy images.
• Stability Evaluation: Materials are selected based on thermodynamic, mechanical, dynamic, and thermal stability criteria.
• Electronic Property Prediction Model: Implements a linear fitting model trained on density functional theory (DFT) results to estimate band gap, ionization energy, and electron affinity with accuracy comparable to hybrid DFT methods.

Scientific Applications:

• Two-Dimensional Materials Discovery: Supports identification and characterization of novel two-dimensional semiconductor materials.
• Nanoscale Device Design: Provides electronic and mechanical material properties relevant to nanoscale semiconductor device development.
• Photocatalysis Research: Enables exploration of 2D semiconductor candidates for photocatalytic applications.

Methodology:

The database is generated through high-throughput first-principles calculations using density functional theory with semiempirical van der Waals dispersion corrections, followed by screening of monolayer structures and application of a linear fitting model to predict electronic properties.