Researchers Raul Quintero-Monsebaiz and Per Hyldgaard from the University of California, San Diego, have conducted a study to better understand the electronic properties of hexagonal boron-nitride (h-BN), a material of interest in the energy sector for its potential applications in electronics and optoelectronics. Their work, published in the Journal of Physical Chemistry C, focuses on the impact of nonlocal-correlation effects on the quasi-particle (QP) band-structure of h-BN.
In their research, Quintero-Monsebaiz and Hyldgaard employed a specific version of the van der Waals density functional (vdW-DF) method, known as vdW-DF-cx, to study the exchange-correlation (XC) functional design. They used the Koopmans-integer (KI) DFT framework to enforce piece-wise linearity in the energy changes with partial charging. This approach, denoted KI-CX, extends the present-standard use of KI DFT (denoted KI-PBE) to capture the impact of interlayer coupling on the QPs.
The researchers compared the KI-CX and KI-PBE results for the QP band-structure and found that KI-CX brings improvements in the h-BN QP energy description. They also compared their findings with both GW calculations and experimental observations of the (direct and indirect) QP gaps. The study concluded that KI-CX generally agrees with GW studies, which are considered more accurate but computationally intensive.
The practical applications of this research for the energy sector lie in the potential use of h-BN in various electronic and optoelectronic devices. Understanding the QP band-structure of h-BN can help in designing more efficient and effective materials for energy storage, conversion, and transmission. The improved accuracy of the KI-CX method in describing the QP energies can lead to better predictions of the material’s properties and performance in real-world applications.
In summary, Quintero-Monsebaiz and Hyldgaard’s work provides a more accurate and computationally efficient method for studying the electronic properties of h-BN. This can pave the way for the development of advanced materials for the energy sector, contributing to the ongoing efforts to improve energy efficiency and sustainability.
Source: Journal of Physical Chemistry C
This article is based on research available at arXiv.