Structural and electronic properties of monolayers: Enhancing computational accuracy

IF 2.7 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Ahsan Javed , Shahzad Akhtar Ali , Muhammad Asif , Rafi Ullah
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引用次数: 0

Abstract

Matching theoretical and experimental lattice constants is essential for accurately simulating real-life materials. DFT optimizations often yield lattice constants that deviate from experimental values, especially in 2D materials. For instance, databases like C2DB rely on these theoretical values, which might not always reflect experimental data. Furthermore, PBE-based calculations can misclassify the band gap type while also underestimating its magnitude. A notable example is hexagonal boron nitride, where PBE predicts a direct band gap, although experimentally, it is indirect. This work aims to identify functionals that produce lattice constants and electronic properties more aligned with experimental results for monolayers, thereby enhancing the accuracy of machine learning models in materials discovery.

Abstract Image

单层膜的结构和电子特性:提高计算精度
理论晶格常数与实验晶格常数的匹配对于准确模拟现实生活中的材料至关重要。DFT 优化通常会产生偏离实验值的晶格常数,尤其是在二维材料中。例如,C2DB 等数据库依赖于这些理论值,而这些理论值可能并不总是反映实验数据。此外,基于 PBE 的计算可能会错误地划分带隙类型,同时也会低估带隙的大小。一个明显的例子是六方氮化硼,PBE 预测的是直接带隙,而实验结果却是间接带隙。这项工作旨在找出能产生更符合单层实验结果的晶格常数和电子特性的函数,从而提高机器学习模型在材料发现方面的准确性。
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来源期刊
Materials Letters
Materials Letters 工程技术-材料科学:综合
CiteScore
5.60
自引率
3.30%
发文量
1948
审稿时长
50 days
期刊介绍: Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive
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