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Electronic Structure of Novel Semiconducting Materials

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Electronic Materials".

Deadline for manuscript submissions: 20 November 2026 | Viewed by 699

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Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-370 Wrocław, Poland
Interests: electronic structure; DFT calculations; semiconductors; semimetals; nitrides; Heusler alloys
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Special Issue Information

Dear Colleagues,

Semiconductor devices play a key role in virtually all areas of modern life. There is an intensive search for new materials for light emitters and detectors, such as LEDs and solar cells, as well as other optoelectronic devices. Materials science is helping to overcome the challenges posed by the climate crisis.

The purpose of this special issue is to publish a collection of papers presenting original research results on the electronic structure of semiconductor materials. The papers based on theoretical modeling and experimental results are equally welcomed. Both narrow and wide bandgap systems are of interest, i.e., semiconductors with potential applications in a wide electromagnetic radiation range (from the IR range to the UV range).

Dr. Maciej Winiarski
Guest Editor

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Keywords

  • semiconductors
  • electronic structure
  • bandgap
  • theoretical modeling
  • spectroscopy

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Published Papers (1 paper)

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Research

11 pages, 2705 KB  
Article
First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for UV Photodetection and Optoelectronic Applications
by Bohayra Mortazavi, Masoud Shahrokhi, Fazel Shojaei and Xiaoying Zhuang
Materials 2026, 19(5), 907; https://doi.org/10.3390/ma19050907 - 27 Feb 2026
Viewed by 507
Abstract
While diverse previously fabricated pristine and hydrogenated borophene lattices have been characterized predominantly by their metallic nature, a recent experimental breakthrough has introduced α′–B8H4, a semiconducting hydrogenated borophene phase, opening new avenues for boron-based nanoelectronics. Spurred by this breakthrough, [...] Read more.
While diverse previously fabricated pristine and hydrogenated borophene lattices have been characterized predominantly by their metallic nature, a recent experimental breakthrough has introduced α′–B8H4, a semiconducting hydrogenated borophene phase, opening new avenues for boron-based nanoelectronics. Spurred by this breakthrough, herein we utilize a comprehensive first-principles framework to investigate the critical properties of α′–B8H4 monolayer. Stability analyses confirm the considerable dynamical and thermal robustness of the α′–B8H4 monolayer. Calculations using hybrid functionals show that suspended single-layer α′–B8H4 exhibits an indirect semiconducting behavior, with band gaps of 2.06 eV and 2.45 eV predicted by HSE06 and PBE0, respectively. Optical response calculations reveal strong in-plane absorbance in the UV region, with the first notable peak at ~3.65 eV and the main peak occurring between 4.20 and 4.45 eV, both of which are clearly within the ultraviolet range. Mechanical analysis reveals that α′–B8H4 exhibits decent in-plane strength (>10 N/m), while phononic transport calculations yield a moderately low room-temperature lattice thermal conductivity of ~20 W/m·K, both displaying slight anisotropic behavior. These results provide a comprehensive first-principles characterization of the α′–B8H4 monolayer, highlighting the rare emergence of semiconducting behavior in borophene derivatives and underscoring its potential for UV optoelectronics and nanoscale device applications. Full article
(This article belongs to the Special Issue Electronic Structure of Novel Semiconducting Materials)
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