Computational Screening of Promising Deep-Ultraviolet Light Emitters

Area of Science:

• Materials Science
• Solid-State Physics
• Optoelectronics

Background:

• Deep-ultraviolet (DUV) light sources are crucial for various technologies.
• Existing DUV emitters are limited, with Aluminum Nitride (AlN) and its alloys being the primary materials.
• This scarcity restricts materials design and innovation in DUV applications.

Purpose of the Study:

• To computationally screen for novel DUV light-emitting materials.
• To identify materials with radiative recombination coefficients comparable to or exceeding AlN.
• To understand the fundamental electronic and atomic structure properties governing DUV emission and the rarity of such materials.

Main Methods:

• A high-throughput computational search was employed.
• Screening criteria focused on sophisticated electronic structure properties.
• The study analyzed atomic and electronic structures of potential DUV emitters.

Main Results:

• Five promising DUV light-emitting material candidates were identified: BeGeN2, Mg3NF3, KCaBr3, KHS, and RbHS.
• These materials demonstrate radiative recombination coefficients competitive with or superior to AlN.
• Unique structural and electronic features of these DUV emitters were revealed.

Conclusions:

• The study expands the known material space for DUV light emitters.
• It provides fundamental insights into the genetic reasons for the rarity of DUV materials.
• The findings guide the design and synthesis of next-generation efficient DUV light sources and ultrawide-band-gap semiconductors.