Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al.

Qun Li, Tengchao Gao, Kuo Zhang, Xiangming Che, Guolong Ni

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Qun LiCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China.

Tengchao GaoCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China.ORCID 0009-0009-6818-0275

Kuo ZhangCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China.ORCID 0009-0005-1052-3846

Xiangming CheCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China.

Guolong NiCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China.

Funding

National Natural Science Foundation of China 52104329National Natural Science Foundation of China 52474357Natural Science Foundation of Hebei Province, China E2021209141Youth Scholars Promotion Plan of North China University of Science and Technology, China QNTJ202203

6 · The paper itself

Abstract

As a graphene-like material, h-BN has stimulated great research interest recently due to its potential application for next-generation electronic devices. Herein, a systematic theoretical investigation of electronic structures and optical properties of C-doped and Cu-Al co-doped h-BN is carried out by the first-principles calculations. Firstly, two different C-doped h-BN structures for the para-position and ortho-position are constructed. The results show that the C ortho-doped h-BN (BCN) structure with a band gap of 3.05 eV is relatively stable, which is selected as a substate to achieve the Cu-Al co-doped h-BN. Based on this, the effect of the concentration of C atom doping on the electronic and optical properties of Cu-Al co-doped BC

Indexed as

co-dopingelectronic structurefirst-principles calculationsh-BNoptical properties

Identifiers

PMID39795248

DOI10.3390/molecules30010192

PMCPMC11721394

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