Materials Science in Semiconductor Processing最新文献_第4页

Parylene with different functional groups as a passivation layer for highly stable a-IGTO thin-film transistors

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-07 DOI: 10.1016/j.mssp.2025.109325

Moonil Jung , Jin-Hwan Hong , Jong-Hyuk Choi , Moonsoo Kim , Kyeongbae Lee , Dongbhin Kim , Byoungdeog Choi

{"title":"Parylene with different functional groups as a passivation layer for highly stable a-IGTO thin-film transistors","authors":"Moonil Jung , Jin-Hwan Hong , Jong-Hyuk Choi , Moonsoo Kim , Kyeongbae Lee , Dongbhin Kim , Byoungdeog Choi","doi":"10.1016/j.mssp.2025.109325","DOIUrl":"10.1016/j.mssp.2025.109325","url":null,"abstract":"<div><div>A passivation layer on thin-film transistors (TFTs) plays a role in suppressing defects caused by back-channel penetration of moisture, oxygen, and various gases from the external environment.</div><div>Among passivation layer materials, polymers can be applied on flexible electronic devices and are relatively easy to fabricate. Herein, we employed parylene-N, parylene-C, and parylene-F as passivation layers on amorphous indium–gallium–tin oxide (a-IGTO) TFTs to improve their electrical characteristics and reliability. Compared to bare a-IGTO TFTs, parylene-passivated a-IGTO TFTs showed better field-effect mobilities (<span><math><mrow><mi>μ</mi></mrow></math></span>) and subthreshold swing (<em>SS</em>) as well as more stable threshold voltage shift (Δ<em>V</em><sub>th</sub>). In various stress tests (bias, illumination, and thermal), parylene-passivated a-IGTO TFTs showed higher stability than bare a-IGTO TFTs toward bias stress, illumination, and high temperature. The functional groups in the parylene passivation layer modified metal-oxide bonds, facilitating carrier transport and reducing oxygen vacancies that act as charge-trapping sites at the gate dielectric/channel interface. Furthermore, a water-soaking test was conducted on the bare and parylene-passivated a-IGTO TFTs for up to 12 h, confirming stable transfer characteristics throughout the duration in parylene-passivated a-IGTO TFTs.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109325"},"PeriodicalIF":4.2,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143317031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Giant spin Seebeck in semiconducting ferromagnetic Ga0.5V0.5As

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-06 DOI: 10.1016/j.mssp.2025.109354

Timothy M. Ashani, Abdullah, Imran Khan, Jisang Hong

{"title":"Giant spin Seebeck in semiconducting ferromagnetic Ga0.5V0.5As","authors":"Timothy M. Ashani, Abdullah, Imran Khan, Jisang Hong","doi":"10.1016/j.mssp.2025.109354","DOIUrl":"10.1016/j.mssp.2025.109354","url":null,"abstract":"<div><div>The spin Seebeck effect (SSE) represents one of the most essential features in the field of spin caloritronics. The generation of spin current in magnetic materials based on temperature gradient is referred to as the SSE. However, a low SSE in most magnetic materials poses a setback to potential device applications. Hence, a search for new magnetic materials with a giant SSE becomes fundamental and time sensitive. So, we investigate the directional spin-dependent transport features of bulk Ga<sub>0.5</sub>V<sub>0.5</sub>As ferromagnetic semiconductor using the Boltzmann transport method. The spin-dependent electronic thermal conductivity (k<sup>↑</sup> and k<sup>↓</sup>) and electrical conductivity (σ<sup>↑</sup> and σ<sup>↓</sup>) obtained were higher along the perpendicular channel. We found a giant effective SSE of magnitude 1469 μVK<sup>-1</sup> along the perpendicular channel and 1440 μVK<sup>-1</sup> along the in-plane channel in the n-type systems. These values are several times larger than in most other bulk systems. Overall, we obtained higher ZT values in the perpendicular channel. Our calculated spin and charge ZT values of 0.59 and 0.63 are about 50 times higher than the ZT of bulk non-magnetic, pristine GaAs. Thus, our findings may serve as baseline data for further experimental studies on energy applications in the field of spin caloritronics.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109354"},"PeriodicalIF":4.2,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143317285","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Understanding the properties of novel ternary LiXN2 (X = V, Nb) nitrides for energy harvesting applications: A first-principles study

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-06 DOI: 10.1016/j.mssp.2025.109366

G. Murtaza , A. Javed , Muhammad Haseeb , A.W. Aslam , M.N. Rasul , Altaf Hussain

{"title":"Understanding the properties of novel ternary LiXN2 (X = V, Nb) nitrides for energy harvesting applications: A first-principles study","authors":"G. Murtaza , A. Javed , Muhammad Haseeb , A.W. Aslam , M.N. Rasul , Altaf Hussain","doi":"10.1016/j.mssp.2025.109366","DOIUrl":"10.1016/j.mssp.2025.109366","url":null,"abstract":"<div><div>In this paper, theoretical results investigating the structural stability, electronic, optical and thermoelectric properties of new ternary LiXN<sub>2</sub> (X = V, Nb) nitrides are reported. Density functional theory calculations are performed using WIEN2K simulation code. Calculated formation energies of both LiVN<sub>2</sub> and LiNbN<sub>2</sub> are negative, thus confirming their thermodynamic and structural stability. Phonon dispersion spectra reveal positive frequencies for both nitrides, thus signifying their dynamic stability. Calculated elastic and mechanical properties also confirm the mechanical stability of LiXN<sub>2</sub> (X = V, Nb) nitrides. Electronic band structure and density of states (DOS) spectra confirm semiconducting nature of LiVN<sub>2</sub> and LiNbN<sub>2</sub> nitrides with energy band gaps of 1.35 eV and 1.07 eV, respectively. Calculation of optical properties of LiVN<sub>2</sub> and LiNbN<sub>2</sub> nitrides show strong absorption of light in the visible region. LiVN<sub>2</sub> and LiNbN<sub>2</sub>, exhibit absorption coefficients of 5.10 × 10<sup>5</sup> cm⁻<sup>1</sup> and 3.80 × 10<sup>5</sup> cm⁻<sup>1</sup>, respectively. For LiVN<sub>2</sub> and LiNbN<sub>2</sub>, calculated optical conductivities are 4.50 × 10<sup>3</sup> Ω⁻<sup>1</sup>m⁻<sup>1</sup> and 3.07 × 10<sup>3</sup> Ω⁻<sup>1</sup>m⁻<sup>1</sup>, respectively. High figure-of-merit (<span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>) values of LiVN<sub>2</sub> (2.24) and LiNbN<sub>2</sub> (3.48) at room temperature indicate their excellent potential use for thermoelectric applications. The combination of electronic, optical and thermoelectric properties of LiVN<sub>2</sub> and LiNbN<sub>2</sub> nitrides show their suitability for applications in a broad range of energy harvesting optoelectronic and thermoelectric devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109366"},"PeriodicalIF":4.2,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143317286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tuning of defect mediated charge transport in pristine AgBiS2 nanocrystals probed via temperature dependent photoluminescence (TDPL) emission spectroscopy

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-06 DOI: 10.1016/j.mssp.2025.109351

Samia Aslam , Faiza Mustafa , Junaid Ali

{"title":"Tuning of defect mediated charge transport in pristine AgBiS2 nanocrystals probed via temperature dependent photoluminescence (TDPL) emission spectroscopy","authors":"Samia Aslam , Faiza Mustafa , Junaid Ali","doi":"10.1016/j.mssp.2025.109351","DOIUrl":"10.1016/j.mssp.2025.109351","url":null,"abstract":"<div><div>Recently ecofriendly silver bismuth sulfide (AgBiS<sub>2</sub>) nanocrystals are widely employed in various photoelectrochemical applications. However, the charge dynamics dictated by charge trapping centers via defect states in AgBiS<sub>2</sub> nanocrystals and the role of annealing temperature beyond 600K in tunning charge trapping centers has not been reported to the best of our knowledge and thereby lack a systemic experimental study. Herein, the tuning of defect states in highly stable pristine (AgBiS<sub>2</sub>) nanocrystals is obtained by high temperature annealing spanning from 600K to 900K.The nanocrystals exhibited cubic crystal structure at all annealing temperatures. The sample annealed at 800K showed the highest charge separation which decreased at 900K. We applied temperature dependent photoluminescence (TDPL) spectroscopy measurements within (80K–210K) to investigate the role of intrinsic defect induced trap states thereby influencing charge separation, transfer of electrons to conduction band and possible charge loss centers within the band gap of the samples via non-radiative recombination. Temperature dependent anomalous Berthelot behavior was observed in the TDPL emission spectra of the samples. The sample annealed at 800K showed highest Berthelot energy, least escape energy values for emission peaks It was observed that the bismuth Bi4f<sub>5/2</sub> and Bi4f<sub>7/2</sub> states acted as donor states while Ag centers facilitated carrier hopping, by attaining favorable alignment. The sample annealed at 800K exhibited highest charge transfer efficiency (61 %). These findings contribute to elucidating tuning of temperature-controlled defect induced charge dynamics in pristine AgBiS<sub>2</sub> nanocrystals crucial to harvest their potential for various next generation photoelectrochemical applications.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109351"},"PeriodicalIF":4.2,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143356608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Proton irradiation effects on silicon heterojunction solar cells with MoOx selective contacts

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-06 DOI: 10.1016/j.mssp.2025.109312

S. Duarte-Cano , F. Pérez-Zenteno , D. Caudevilla , J. Olea , E. San Andrés , A. del Prado , R. Benítez-Fernández , E. García-Hemme , M. Rezaei , J.A. Clemente , S. Algaidy , I. Torres , R. Barrio , E. Ros , J. Puigdollers , P. Ortega , C. Voz , R. García-Hernansanz

{"title":"Proton irradiation effects on silicon heterojunction solar cells with MoOx selective contacts","authors":"S. Duarte-Cano , F. Pérez-Zenteno , D. Caudevilla , J. Olea , E. San Andrés , A. del Prado , R. Benítez-Fernández , E. García-Hemme , M. Rezaei , J.A. Clemente , S. Algaidy , I. Torres , R. Barrio , E. Ros , J. Puigdollers , P. Ortega , C. Voz , R. García-Hernansanz","doi":"10.1016/j.mssp.2025.109312","DOIUrl":"10.1016/j.mssp.2025.109312","url":null,"abstract":"<div><div>In this study, we investigate the effects of proton irradiation on silicon-based heterojunction and molybdenum oxide (MoO<sub>x</sub>) selective contact solar cells. The main idea is to study their potential application in small satellites for measurement and monitoring. The irradiation dose simulates the aggressive environment found in Low Earth Orbit (LEO), where many satellites currently use Group III-VI (GaInP/GaAs/Ge) solar cells due to their superior efficiency, albeit at a higher cost. The experimental approach includes fabrication, irradiation, and characterization methods. Our results show a decrease in fill factor (F.F.) and overall efficiency after irradiation, mainly caused by a decrease in shunt resistance and an increase in series resistance. In addition, open-circuit voltage (V<sub>oc</sub>) and short-circuit current (I<sub>sc</sub>) may be affected by displacement damage defects caused by the irradiation process within the active region or by the formation of new point defects.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109312"},"PeriodicalIF":4.2,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143356609","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Deposition of silicon nitride thin films by separate-precursor-pulse plasma-enhanced chemical vapor deposition

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-05 DOI: 10.1016/j.mssp.2025.109335

Junyeop Lee , Sejin Ahn , Hong Goo Jeon , Ho Sik Yang , Sung Min Cho

{"title":"Deposition of silicon nitride thin films by separate-precursor-pulse plasma-enhanced chemical vapor deposition","authors":"Junyeop Lee , Sejin Ahn , Hong Goo Jeon , Ho Sik Yang , Sung Min Cho","doi":"10.1016/j.mssp.2025.109335","DOIUrl":"10.1016/j.mssp.2025.109335","url":null,"abstract":"<div><div>Silicon nitride (SiN<sub>x</sub>) thin films were grown by separate-precursor-pulse plasma-enhanced chemical vapor deposition (SPP-PECVD). In one cycle, by supplying SiH<sub>4</sub> silicon precursor and NH<sub>3</sub> nitrogen precursor separately, hydrogenated amorphous silicon (a-Si:H) was first deposited by PECVD, and then the a-Si:H thin film was nitridated by NH<sub>3</sub> plasma. This cycle was repeated to deposit SiN<sub>x</sub> thin films. SPP-PECVD can control the N/Si ratio of SiN<sub>x</sub> films by varying the pulse-time ratio of NH<sub>3</sub> and SiH<sub>4</sub>. This SPP-PECVD was shown to enable more precise control of material properties over a wider N/Si range than conventional PECVD. Additionally, SPP-PECVD can have a SiN<sub>x</sub> deposition rate that is slower than conventional PECVD but much faster than atomic layer deposition. The SiN<sub>x</sub> films deposited by SPP-PECVD showed lower hydrogen content than those deposited by PECVD. The SiN<sub>x</sub> films with N/Si ratio of 1.15 deposited by SPP-PECVD showed high dielectric breakdown field strength of 9.55 MV/cm. The indium-gallium-zinc-oxide thin-film transistor (IGZO TFT) using this film as a gate dielectric showed high on/off ratio of 1.1 × 10<sup>9</sup> and low subthreshold swing of 245 mV/decade.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109335"},"PeriodicalIF":4.2,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143317484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Innovative polydopamine modified black silicon/Ag substrates for sensitive SERS detection and enhancement mechanism

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-05 DOI: 10.1016/j.mssp.2025.109349

Haobo Wang, Wenfeng Liao, Yuxuan Li, Yuzhi Yi, Chi Yan, Hua Tong, Xiaojun Ye, Xiao Yuan, Cui Liu, Hongbo Li

{"title":"Innovative polydopamine modified black silicon/Ag substrates for sensitive SERS detection and enhancement mechanism","authors":"Haobo Wang, Wenfeng Liao, Yuxuan Li, Yuzhi Yi, Chi Yan, Hua Tong, Xiaojun Ye, Xiao Yuan, Cui Liu, Hongbo Li","doi":"10.1016/j.mssp.2025.109349","DOIUrl":"10.1016/j.mssp.2025.109349","url":null,"abstract":"<div><div>Surface-enhanced Raman scattering (SERS) has gained recognition as a powerful analytical tool due to its exceptional sensitivity in detecting trace molecules, making it invaluable in fields such as environmental monitoring, biomedical diagnostics, and food safety. In this work, we prepared a 3D substrate by modifying black silicon (bSi) with polydopamine (PDA) and subsequently depositing Ag nanoparticles (AgNPs) on the surface. SERS measurements demonstrated that the bSi@PDA@Ag substrate exhibited great sensitivity and uniformity across a range of R6G concentrations, with characteristic peaks clearly identifiable at 10<sup>−8</sup> M concentrations. The results indicate that the bSi@PDA@Ag substrate possesses significant potential for effective SERS detection. The mechanism of the enhanced SERS signals is investigated. The incorporation of PDA improves the adsorption capacity for R6G molecules due to the increased reactive −OH and −NH<sub>2</sub> groups. The density functional theory (DFT) calculations confirmed strong adsorption energies of R6G on the PDA surface, while electric field simulations illustrated localized hot-spots around the AgNPs, crucial for amplifying Raman signals.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109349"},"PeriodicalIF":4.2,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143152337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesizing C@MFO/CuBi with SPR effect for efficient photocatalytic degradation of tetracycline

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-04 DOI: 10.1016/j.mssp.2025.109362

Yong Jin , Xiangyu Li , Ying Han , Lin Liu , Xupeng Chen , Jie He , Guixiang Teng , Xingang Li , Chun Zhang

{"title":"Synthesizing C@MFO/CuBi with SPR effect for efficient photocatalytic degradation of tetracycline","authors":"Yong Jin , Xiangyu Li , Ying Han , Lin Liu , Xupeng Chen , Jie He , Guixiang Teng , Xingang Li , Chun Zhang","doi":"10.1016/j.mssp.2025.109362","DOIUrl":"10.1016/j.mssp.2025.109362","url":null,"abstract":"<div><div>Surface plasmon resonance can broaden the visible light absorption range of photocatalysts and enhance the separation efficiency of photogenerated electrons and holes. In this paper, a CuBi plasmonic bimetallic material deposited on carbon-coated manganese ferrite nanosheets was synthesized by the sodium borohydride reduction method. This material can degrade 50 ml of 20 mg/L TC solution to 100 % within 60 min, showing strong photocatalytic degradation ability. The degradation rate and kinetic constants of TC are 2 times and 11.58 times of that of pure carbon-coated manganese ferrite, respectively. This demonstrates that the introduction of the CuBi dual-atom surface plasmon resonance (SPR) effect can greatly enhance the photocatalytic degradation performance of the precursor materials. After 5 recoveries, the degradation performance remains basically stable, indicating good stability. DFT calculations suggest that electrons transfer from the CuBi dual atoms to manganese ferrite, which can produce more electrons for photocatalytic reactions, thereby improving its photocatalytic degradation performance.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109362"},"PeriodicalIF":4.2,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143152303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mathematical modeling of response dynamics of n-type SnO2-based thick film gas sensor

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-04 DOI: 10.1016/j.mssp.2025.109360

Berkan Atman, Gürkan Karakaş, Yusuf Uludağ

引用次数: 0

Electrochemical sensing potential of novel C2N2 bilayer surface for the detection of toxic analytes

IF 4.2 3区工程技术

Materials Science in Semiconductor Processing Pub Date : 2025-02-03 DOI: 10.1016/j.mssp.2025.109323

Tayyabah Azam , Zaheer Ahmad , Sehrish Sarfaraz , Sajid Mehmood , Khurshid Ayub

{"title":"Electrochemical sensing potential of novel C2N2 bilayer surface for the detection of toxic analytes","authors":"Tayyabah Azam , Zaheer Ahmad , Sehrish Sarfaraz , Sajid Mehmood , Khurshid Ayub","doi":"10.1016/j.mssp.2025.109323","DOIUrl":"10.1016/j.mssp.2025.109323","url":null,"abstract":"<div><div>A novel 2D carbon nitride (C<sub>2</sub>N<sub>2</sub>) bilayer surface owing two atomic layers in a unit cell with semiconducting nature is a new attraction in the adsorption of toxic pollutants and environmental remediation. In this regard, 2D crystalline (C<sub>2</sub>N<sub>2</sub>) bilayer surfaces are potential candidates for the adsorption of chemical warfare agents (phosgene, phosgene oxime and diphosgene) and volatile organic compounds (carbon disulfide, carbon oxysulfide). The complexation behavior of studied analytes on the C<sub>2</sub>N<sub>2</sub> surface has been systematically investigated using non-covalent interactions (NCI), interaction energy, quantum theory of atoms in molecules (QTAIM), electron density difference (EDD), natural bond orbital (NBO) and frontier molecular orbital (FMO) analyses. Interaction energies lying between −6.94 kcal mol<sup>−1</sup> to −19.51 kcal mol<sup>−1</sup> indicate the physisorption concerning toxic analytes on the C<sub>2</sub>N<sub>2</sub> bilayer surface. NCI and QTAIM analyses reveal that the studied pollutants are stabilized over C<sub>2</sub>N<sub>2</sub> surface via weak van der Waals and electrostatic interactions. NCI and QTAIM analyses results are nicely correlated with the interaction energy analysis. Natural bond orbital (NBO) analysis indicates that PhO@C<sub>2</sub>N<sub>2</sub> has the maximum value for transfer of charge, whereas COCl<sub>2</sub>@C<sub>2</sub>N<sub>2</sub> has the least charge transfer value. EDD analysis has further verified these transfer of charge values. The electronic properties are also elaborated based on frontier molecular orbital analysis. The lowest energy gap upon complexation is calculated for COCl<sub>2</sub>@C<sub>2</sub>N<sub>2</sub> complex with an energy gap (H-L) of 4.10 eV. Overall, the key findings might be productive for the scientific community to create an efficient electrochemical sensor using C<sub>2</sub>N<sub>2</sub> bilayer.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109323"},"PeriodicalIF":4.2,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143152302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0