The impact of silicon doping on the photocatalytic properties of t-graphene

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-03-03 DOI:10.1016/j.mssp.2025.109434

K. Ribag , M. Houmad , A. Toumlilin , M. El Moudni , A. El Kenz , A. Benyoussef

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Abstract

The study explores the effects of silicon doping on the optical, electrical, and photocatalytic characteristics of monolayer t-graphene. We used two approximations: the modified Tran-Blaha Becke-Johnson (TB-mBJ) exchange potential and the Tran and Blaha generalized gradient approach (TB-GGA) by the full-potential linearized augmented plane wave method. These approximations are implemented in the Wien2k code. The results demonstrate that silicon doping dramatically modifies and enhances t-graphene's band gap and electrical conductivity. The band gap widens when silicon concentration rises, enhancing silicon's potential application in photocatalytic applications. More precisely, by increasing the band gap, a higher silicon concentration increases the range of applications for silicon in photocatalytic. The conduction band minimum (CBM) of Si-doped t-graphene reduces by 0.29 eV, 0.58 eV, and 1.01 eV at 37.5 %, 25 %, and 12.5 % doping levels, respectively, in comparison to 50 % Si-doped t-graphene. The findings show that silicon doping significantly changes the band gap and increases the electrical conductivity of t-graphene. More specifically, a higher concentration of silicon results in a wider band gap and more uses for photocatalytic applications.

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.