There is a significant gap in conversion efficiency between Cu2ZnSnS4 thin-film solar cells and Cu(In,Ga)Se2 thin-film solar cells, mainly due to severe charge recombination and poor carrier transport, and other factors. Cu2(CdxZn1-x)SnS4 (CCZTS) thin films with different Cd gradients were prepared using the nanoparticle ink method to effectively relieving these issues. The effects of different Cd gradient distributions on performance of solar cells were investigated. The results show that the Cd gradient distributions are helpful to improve crystallinity of the thin films and short circuit current density (Jsc) of the solar cells. The power conversion efficiency (PCE) of the CCZTS thin film solar cell with positive Cd gradient is the best and reaches 5.61 %. The ink method for the preparation of absorber layer with elemental gradient requires simple equipment and low preparation cost, which provides a new way and idea for the preparation of high-efficiency photovoltaic devices.
{"title":"Enhanced performance of Cu2(CdxZn1-x)SnS4 thin film solar cells by optimizing Cd gradient distribution","authors":"Wei Wang, Fucheng Liang, Jiawen Wang, Yifan Guo, Ruiyang Qu, Shuya Zhou, Yifan Qiu, Luanhong Sun","doi":"10.1016/j.mssp.2025.110365","DOIUrl":"10.1016/j.mssp.2025.110365","url":null,"abstract":"<div><div>There is a significant gap in conversion efficiency between Cu<sub>2</sub>ZnSnS<sub>4</sub> thin-film solar cells and Cu(In,Ga)Se<sub>2</sub> thin-film solar cells, mainly due to severe charge recombination and poor carrier transport, and other factors. Cu<sub>2</sub>(Cd<sub>x</sub>Zn<sub>1-x</sub>)SnS<sub>4</sub> (CCZTS) thin films with different Cd gradients were prepared using the nanoparticle ink method to effectively relieving these issues. The effects of different Cd gradient distributions on performance of solar cells were investigated. The results show that the Cd gradient distributions are helpful to improve crystallinity of the thin films and short circuit current density (Jsc) of the solar cells. The power conversion efficiency (PCE) of the CCZTS thin film solar cell with positive Cd gradient is the best and reaches 5.61 %. The ink method for the preparation of absorber layer with elemental gradient requires simple equipment and low preparation cost, which provides a new way and idea for the preparation of high-efficiency photovoltaic devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110365"},"PeriodicalIF":4.6,"publicationDate":"2025-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798403","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}
Pub Date : 2025-12-16DOI: 10.1016/j.mssp.2025.110347
Dan Han , Huitong Qin , Tongxiang Zhu , Hui Tu , Rongxing Cao , Yuxiong Xue
In recent years, β-Ga2O3 has demonstrated significant application potential in radiation environments such as aerospace due to its excellent physical properties. However, its damage behavior under high-energy proton irradiation requires further investigation. This study establishes structural models containing seven vacancy defects and systematically calculates defect formation energies and stabilities using density functional theory. Moreover, we analyze the effects of these defects on electronic structure, carrier mobility, and lattice thermal conductivity. The results indicate that high-energy proton irradiation primarily induces oxygen and gallium-oxygen complex vacancies. Among these, oxygen vacancies significantly reduce electron mobility, while gallium and gallium-oxygen complex vacancies decrease the bandgap. Polar optical phonon scattering is the dominant mechanism limiting carrier mobility of β-Ga2O3. All defects reduce thermal conductivity, with gallium and gallium-oxygen complex vacancies causing a more significant reduction. This study reveals the intrinsic connection between proton irradiation-induced defect types and the degradation of β-Ga2O3 material properties, providing theoretical foundations for radiation damage assessment of β-Ga2O3 based devices.
{"title":"Proton-induced defects in β-Ga2O3: A deep dive into electronic structure, carrier mobility, and thermal conductivity","authors":"Dan Han , Huitong Qin , Tongxiang Zhu , Hui Tu , Rongxing Cao , Yuxiong Xue","doi":"10.1016/j.mssp.2025.110347","DOIUrl":"10.1016/j.mssp.2025.110347","url":null,"abstract":"<div><div>In recent years, β-Ga<sub>2</sub>O<sub>3</sub> has demonstrated significant application potential in radiation environments such as aerospace due to its excellent physical properties. However, its damage behavior under high-energy proton irradiation requires further investigation. This study establishes structural models containing seven vacancy defects and systematically calculates defect formation energies and stabilities using density functional theory. Moreover, we analyze the effects of these defects on electronic structure, carrier mobility, and lattice thermal conductivity. The results indicate that high-energy proton irradiation primarily induces oxygen and gallium-oxygen complex vacancies. Among these, oxygen vacancies significantly reduce electron mobility, while gallium and gallium-oxygen complex vacancies decrease the bandgap. Polar optical phonon scattering is the dominant mechanism limiting carrier mobility of β-Ga<sub>2</sub>O<sub>3</sub>. All defects reduce thermal conductivity, with gallium and gallium-oxygen complex vacancies causing a more significant reduction. This study reveals the intrinsic connection between proton irradiation-induced defect types and the degradation of β-Ga<sub>2</sub>O<sub>3</sub> material properties, providing theoretical foundations for radiation damage assessment of β-Ga<sub>2</sub>O<sub>3</sub> based devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110347"},"PeriodicalIF":4.6,"publicationDate":"2025-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798404","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}
Pub Date : 2025-12-16DOI: 10.1016/j.mssp.2025.110322
Xinyu Bai , Saheed O Sanni , Zhengliang Dong , Yanjun Zhang , Jianping Shang , Jiyan Zhan , Dong Zhang , Ming Wang , Huiping Tang
Bismuth oxybromide (BiOI), amidst the bismuth-based semiconductor materials, tends to agglomerate and aggregate during the preparation process, despite its promising potential in environmental pollution control. To address this challenge, this study thus fabricates a series of BiOI/UiO-66 (BU-X) composites through an in-situ co-precipitation hydrothermal method, with significant photocatalytic activity towards the degradation of tetracycline (TC). The BU-6 exhibits significantly improved degradation efficiency (95.8 %) than either single component (BiOI - 50.0 % and UiO-66 - 40.5 %) within 16 min under optimal conditions (0.50 g/L catalyst dosage, pH 7). The high activity of BU-6 is attributed to reduced particle aggregation, high specific surface area, and expedited photogenerated charge carrier migration pathway. Free radical trapping experiments and ESR further confirm the hierarchy of reactive oxidative species (ROS) influence on the TC photodegradation. The TC degradation reaction pathway aligns with a Z-scheme heterojunction mechanism, thus promoting the redox capability of the BU-6 catalyst. Finally, the photocatalyst maintained stability after four cycles, and the growth of mung beans was promoted using the treated TC solution, thus highlighting reduced toxicity after photodegradation.
{"title":"Fabrication of BiOI/UiO-66 Z-scheme heterojunctions with improved photodegradation performance of tetracycline","authors":"Xinyu Bai , Saheed O Sanni , Zhengliang Dong , Yanjun Zhang , Jianping Shang , Jiyan Zhan , Dong Zhang , Ming Wang , Huiping Tang","doi":"10.1016/j.mssp.2025.110322","DOIUrl":"10.1016/j.mssp.2025.110322","url":null,"abstract":"<div><div>Bismuth oxybromide (BiOI), amidst the bismuth-based semiconductor materials, tends to agglomerate and aggregate during the preparation process, despite its promising potential in environmental pollution control. To address this challenge, this study thus fabricates a series of BiOI/UiO-66 (BU-X) composites through an in-situ co-precipitation hydrothermal method, with significant photocatalytic activity towards the degradation of tetracycline (TC). The BU-6 exhibits significantly improved degradation efficiency (95.8 %) than either single component (BiOI - 50.0 % and UiO-66 - 40.5 %) within 16 min under optimal conditions (0.50 g/L catalyst dosage, pH 7). The high activity of BU-6 is attributed to reduced particle aggregation, high specific surface area, and expedited photogenerated charge carrier migration pathway. Free radical trapping experiments and ESR further confirm the hierarchy of reactive oxidative species (ROS) influence on the TC photodegradation. The TC degradation reaction pathway aligns with a Z-scheme heterojunction mechanism, thus promoting the redox capability of the BU-6 catalyst. Finally, the photocatalyst maintained stability after four cycles, and the growth of <em>mung beans</em> was promoted using the treated TC solution, thus highlighting reduced toxicity after photodegradation.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110322"},"PeriodicalIF":4.6,"publicationDate":"2025-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798486","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}
Pub Date : 2025-12-16DOI: 10.1016/j.mssp.2025.110352
Meng Guo , Taifei Zhao , Zhen Cui
The development of high-performance gas sensors is crucial for detecting harmful gases in modern environments. In this study, first-principles calculations were employed to investigate the adsorption characteristics of CO, NH3, NO, NO2, and SO2 gases adsorbed on two-dimensional Si9C15. The interaction between Si9C15 and these five toxic gases significantly modulated its band gap, which shifted from 0.10 eV to 1.78 eV. Notably, CO, NO, NO2, and SO2 act as charge acceptors, with NO2 exhibiting the strongest adsorption on Si9C15 and the highest charge transfer. Interestingly, both NO and NO2 induce a transition to a magnetic semiconductor state in the Si9C15 system, resulting in spin-polarized semiconducting behavior. In contrast, the adsorption of CO, NH3, and SO2 maintains the non-magnetic semiconductor properties. The optical properties are enhanced upon adsorption of CO, NO, and SO2, with a pronounced extension of absorption into the visible light region. Furthermore, the recovery times for CO, NO, and SO2 are 2.10 × 10 −10 s, 2.26 × 10 −5 s, and 4.27 × 10 −9 s, respectively. Sensitivity analysis indicates that the Si9C15 gas sensor exhibits the highest sensitivity to NO2 (93 %).
{"title":"Adsorption behavior of toxic gas molecules on Si9C15: Potential applications as a high-sensitivity and reusable gas sensor","authors":"Meng Guo , Taifei Zhao , Zhen Cui","doi":"10.1016/j.mssp.2025.110352","DOIUrl":"10.1016/j.mssp.2025.110352","url":null,"abstract":"<div><div>The development of high-performance gas sensors is crucial for detecting harmful gases in modern environments. In this study, first-principles calculations were employed to investigate the adsorption characteristics of CO, NH<sub>3</sub>, NO, NO<sub>2</sub>, and SO<sub>2</sub> gases adsorbed on two-dimensional Si<sub>9</sub>C<sub>15</sub>. The interaction between Si<sub>9</sub>C<sub>15</sub> and these five toxic gases significantly modulated its band gap, which shifted from 0.10 eV to 1.78 eV. Notably, CO, NO, NO<sub>2</sub>, and SO<sub>2</sub> act as charge acceptors, with NO<sub>2</sub> exhibiting the strongest adsorption on Si<sub>9</sub>C<sub>15</sub> and the highest charge transfer. Interestingly, both NO and NO<sub>2</sub> induce a transition to a magnetic semiconductor state in the Si<sub>9</sub>C<sub>15</sub> system, resulting in spin-polarized semiconducting behavior. In contrast, the adsorption of CO, NH<sub>3</sub>, and SO<sub>2</sub> maintains the non-magnetic semiconductor properties. The optical properties are enhanced upon adsorption of CO, NO, and SO<sub>2</sub>, with a pronounced extension of absorption into the visible light region. Furthermore, the recovery times for CO, NO, and SO<sub>2</sub> are 2.10 × 10 <sup>−10</sup> s, 2.26 × 10 <sup>−5</sup> s, and 4.27 × 10 <sup>−9</sup> s, respectively. Sensitivity analysis indicates that the Si<sub>9</sub>C<sub>15</sub> gas sensor exhibits the highest sensitivity to NO<sub>2</sub> (93 %).</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110352"},"PeriodicalIF":4.6,"publicationDate":"2025-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798401","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}
Pub Date : 2025-12-15DOI: 10.1016/j.mssp.2025.110350
Lei Wu , Jing Chen , Qiao Luo , Luanfang Duan
Pentacene is regarded as an ideal material for the channel layer in organic field-effect transistors (OFETs) because of its high hole field-effect mobility and excellent film-forming properties. However, the interface between pentacene and other dielectric materials often results in a high density of positive charge defects, leading to elevated operating voltages and poor retention. In this study, an optimized organic semiconductor heterostructure was developed through advanced interface engineering, featuring a P–N–P junction configuration of pentacene/poly{[N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis-(dicarboximide)-2,6-diyl]-alt-5,5’-(2,2′-bithiophene)}(N2200)/tetracene for OFET memory devices. Electrical characterization confirms that this integrated heterostructure delivers superior charge transport and storage performance. Consequently, the optimized OFET device with a 30-nm pentacene/8-nm N2200/15-nm tetracene configuration exhibits excellent memory performance, including a memory window of ∼16.5 V at a gate sweep of ±20 V, a retention time exceeding 104 s and reliability over 4000 programming/erasing cycles. This study demonstrates an effective interface-engineering strategy for enhancing the reliability of OFET memories.
{"title":"Enhancement of retention characteristics of organic field-effect memory device with pentacene/N2200/tetracene heterostructure","authors":"Lei Wu , Jing Chen , Qiao Luo , Luanfang Duan","doi":"10.1016/j.mssp.2025.110350","DOIUrl":"10.1016/j.mssp.2025.110350","url":null,"abstract":"<div><div>Pentacene is regarded as an ideal material for the channel layer in organic field-effect transistors (OFETs) because of its high hole field-effect mobility and excellent film-forming properties. However, the interface between pentacene and other dielectric materials often results in a high density of positive charge defects, leading to elevated operating voltages and poor retention. In this study, an optimized organic semiconductor heterostructure was developed through advanced interface engineering, featuring a P–N–P junction configuration of pentacene/poly{[N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis-(dicarboximide)-2,6-diyl]-alt-5,5’-(2,2′-bithiophene)}(N2200)/tetracene for OFET memory devices. Electrical characterization confirms that this integrated heterostructure delivers superior charge transport and storage performance. Consequently, the optimized OFET device with a 30-nm pentacene/8-nm N2200/15-nm tetracene configuration exhibits excellent memory performance, including a memory window of ∼16.5 V at a gate sweep of ±20 V, a retention time exceeding 10<sup>4</sup> s and reliability over 4000 programming/erasing cycles. This study demonstrates an effective interface-engineering strategy for enhancing the reliability of OFET memories.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110350"},"PeriodicalIF":4.6,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798347","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}
Pub Date : 2025-12-15DOI: 10.1016/j.mssp.2025.110341
Jiangfan Yi , Baoxiu Wang , Weidong Yang , Tao Sun
Prime silicon wafers, the dominant substrate in integrated circuit (IC) fabrication, require exceptionally high surface quality and flatness. Chemical mechanical polishing (CMP) serves as a critical process in silicon wafer production, while electrochemical-assisted mechanical polishing (ECMP) is recognized as one of the effective techniques for achieving high quality surface on Si wafers. Due to the constraints imposed by implementing the electric field on polishing apparatus, we propose an in-situ generated electric-field assisted CMP strategy using piezoelectric BaTiO3 abrasives in CMP process, which eliminates the need for external electric voltage. This approach enables the piezoelectric abrasives to in-situ generate electric field under the polishing down-force and shear-force from substrate spinning, thereby enhancing polishing efficiency. XPS analysis reveals that the piezoelectric effect from piezo-electric abrasives induces a 7.9-fold increase in Si-O bond formation, facilitating the growth of an ultrathin silica layer (1–3 nm). This soft oxide layer is efficiently removed by abrasive action, leading the material removal rate increased by 647 nm/min and the surface roughness decreased to 6.58 nm. To the best of our knowledge, this study is the first to explore the application of piezoelectric abrasives in Si wafer polishing, and provides an alternative to enhance polishing efficiency without implementing external electric field.
{"title":"In-situ ECMP polishing of silicon wafers assisted by piezo-electric abrasives","authors":"Jiangfan Yi , Baoxiu Wang , Weidong Yang , Tao Sun","doi":"10.1016/j.mssp.2025.110341","DOIUrl":"10.1016/j.mssp.2025.110341","url":null,"abstract":"<div><div>Prime silicon wafers, the dominant substrate in integrated circuit (IC) fabrication, require exceptionally high surface quality and flatness. Chemical mechanical polishing (CMP) serves as a critical process in silicon wafer production, while electrochemical-assisted mechanical polishing (ECMP) is recognized as one of the effective techniques for achieving high quality surface on Si wafers. Due to the constraints imposed by implementing the electric field on polishing apparatus, we propose an in-situ generated electric-field assisted CMP strategy using piezoelectric BaTiO<sub>3</sub> abrasives in CMP process, which eliminates the need for external electric voltage. This approach enables the piezoelectric abrasives to in-situ generate electric field under the polishing down-force and shear-force from substrate spinning, thereby enhancing polishing efficiency. XPS analysis reveals that the piezoelectric effect from piezo-electric abrasives induces a 7.9-fold increase in Si-O bond formation, facilitating the growth of an ultrathin silica layer (1–3 nm). This soft oxide layer is efficiently removed by abrasive action, leading the material removal rate increased by 647 nm/min and the surface roughness decreased to 6.58 nm. To the best of our knowledge, this study is the first to explore the application of piezoelectric abrasives in Si wafer polishing, and provides an alternative to enhance polishing efficiency without implementing external electric field.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110341"},"PeriodicalIF":4.6,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798402","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}
Pub Date : 2025-12-14DOI: 10.1016/j.mssp.2025.110342
Jânio S. Almeida , Walker Vinícius F.C. Batista , Ivan J.S. Junior , Manoel José M. Pires , João P. de Mesquita , Valmor R. Masteralo , Osmando F. Lopes , Márcio C. Pereira , Mariandry Rodriguez , Henrique A.J.L. Mourão
The development of efficient photocatalysts under visible light remains one of the most significant challenges in the field of heterogeneous photocatalysis. In this work, we report the synthesis of potassium poly(heptazine imide) (K-PHI), an ionic carbon nitride containing potassium cations in its structure, which was used as a support for stabilizing highly dispersed nickel sites via cation exchange for photocatalysis applications under visible irradiation. FTIR and XPS results revealed the presence of Ni–N bonds in the Ni-PHI sample, and the EDS analyses indicated highly dispersed Ni on the PHI support. Additionally, the Mott-Schottky analysis revealed a shift of the conduction band toward more negative potentials. The photocatalytic activity of the materials was evaluated using the dye indigo carmine (IC) as a model molecule. The results indicated a significant increase in photocatalytic efficiency for IC dye degradation, reaching 93 % in 460 min in the presence of the Ni-PHI photocatalyst under visible light irradiation. The kinetic study demonstrated that the pseudo-first-order rate constant for Ni-PHI was 65 times greater than that obtained for pure K-PHI. A possible reaction mechanism for the enhanced photocatalytic activity of Ni-PHI was proposed through radical scavenging experiments and Mott-Schottky analysis. Furthermore, reusability tests confirm that Ni-PHI is stable even after five successive experimental cycles, making it a promising candidate for applications in environmental remediation processes.
{"title":"Highly dispersed Ni in Poly(heptazine imide) for efficient visible-light-induced photodegradation of dyes: Unraveling the mechanism and band structures","authors":"Jânio S. Almeida , Walker Vinícius F.C. Batista , Ivan J.S. Junior , Manoel José M. Pires , João P. de Mesquita , Valmor R. Masteralo , Osmando F. Lopes , Márcio C. Pereira , Mariandry Rodriguez , Henrique A.J.L. Mourão","doi":"10.1016/j.mssp.2025.110342","DOIUrl":"10.1016/j.mssp.2025.110342","url":null,"abstract":"<div><div>The development of efficient photocatalysts under visible light remains one of the most significant challenges in the field of heterogeneous photocatalysis. In this work, we report the synthesis of potassium poly(heptazine imide) (K-PHI), an ionic carbon nitride containing potassium cations in its structure, which was used as a support for stabilizing highly dispersed nickel sites via cation exchange for photocatalysis applications under visible irradiation. FTIR and XPS results revealed the presence of Ni–N bonds in the Ni-PHI sample, and the EDS analyses indicated highly dispersed Ni on the PHI support. Additionally, the Mott-Schottky analysis revealed a shift of the conduction band toward more negative potentials. The photocatalytic activity of the materials was evaluated using the dye indigo carmine (IC) as a model molecule. The results indicated a significant increase in photocatalytic efficiency for IC dye degradation, reaching 93 % in 460 min in the presence of the Ni-PHI photocatalyst under visible light irradiation. The kinetic study demonstrated that the pseudo-first-order rate constant for Ni-PHI was 65 times greater than that obtained for pure K-PHI. A possible reaction mechanism for the enhanced photocatalytic activity of Ni-PHI was proposed through radical scavenging experiments and Mott-Schottky analysis. Furthermore, reusability tests confirm that Ni-PHI is stable even after five successive experimental cycles, making it a promising candidate for applications in environmental remediation processes.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110342"},"PeriodicalIF":4.6,"publicationDate":"2025-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798351","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}
Pub Date : 2025-12-14DOI: 10.1016/j.mssp.2025.110345
Na Zhu , Ying Yang , Xihao Peng , Yongkang Xue , Peizheng Tang , Jianing Hu , Xucheng Liu , Yan Li
Heterogeneous stacking is an effective method for altering the electrical and optical properties of two-dimensional materials. Both the novel two-dimensional tetrahexagonal structure boron phosphide (th-BP) and silicon carbide (th-SiC) are indirect narrow band gap semiconductor materials and have significant application value in photocatalysts, photodetectors, and flexible electronic devices, etc. In this paper, the electronic properties of four different configurations of th-BP/th-SiC heterojunctions and the modulation effect of strain on the band structure of the heterojunctions are studied using first-principles, particularly the band structure calculations and the influence of interfaces and strain on the band structures of heterojunctions. Research has found that only the P-C interface heterojunction exhibits a direct band gap among the four heterointerfaces, while the other three interfaces show an indirect band gap. Their band gaps are 1.51 eV, 1.39 eV, 0.16 eV, and 1.36 eV respectively, and they belong to type-Ⅰ band alignment. Strain can modify the band structures. Applying compressive strain can transform the heterojunction with an indirect band gap at the B-Si interface heterojunction into a direct band gap structure, while applying tensile strain can change the originally direct band gap of the P-C interface heterojunction into an indirect one. This will expand their application scope in the fields of microelectronics and optoelectronics. Typically, both tensile and compressive strain reduce the band gap of heterojunctions compared to their strain-free state. The exception is the P-Si interface heterojunction, where the band gap conversely increases under tensile strain. Their adjustable band gap range is 0.04 eV–1.65 eV. Under compressive strains of 2 % and 4 %, the B-Si interface heterojunction exhibits anisotropic light absorption, with the absorption edge in the infrared region and an obvious absorption peak in the red-light region. Furthermore, the four heterojunctions belong to covalently bonded heterojunctions.
非均相堆积是改变二维材料电学和光学性质的有效方法。新型二维四六方结构磷化硼（th-BP）和碳化硅（th-SiC）均为间接窄带隙半导体材料，在光催化剂、光电探测器、柔性电子器件等方面具有重要的应用价值。本文利用第一性原理研究了四种不同构型th-BP/th-SiC异质结的电子性质和应变对异质结能带结构的调制作用，特别是能带结构的计算以及界面和应变对异质结能带结构的影响。研究发现，四种异质界面中只有P-C界面异质结存在直接带隙，其他三种异质界面均存在间接带隙。它们的带隙分别为1.51 eV、1.39 eV、0.16 eV和1.36 eV，属于-Ⅰ型带对准。应变可以改变带的结构。施加压缩应变可将B-Si界面异质结处具有间接带隙的异质结转变为直接带隙结构，施加拉伸应变可将P-C界面异质结处原有的直接带隙转变为间接带隙结构。这将扩大其在微电子和光电子领域的应用范围。通常，与异质结的无应变状态相比，拉伸应变和压缩应变都会减小其带隙。例外是P-Si界面异质结，在拉伸应变下带隙反而增加。其可调带隙范围为0.04 eV - 1.65 eV。在2%和4%的压缩应变下，B-Si界面异质结表现出各向异性光吸收，吸收边在红外区，吸收峰在红光区。此外，这四个异质结属于共价键异质结。
{"title":"Transition from indirect to direct band gap in two-dimensional BP/SiC heterojunctions: A first-principles study","authors":"Na Zhu , Ying Yang , Xihao Peng , Yongkang Xue , Peizheng Tang , Jianing Hu , Xucheng Liu , Yan Li","doi":"10.1016/j.mssp.2025.110345","DOIUrl":"10.1016/j.mssp.2025.110345","url":null,"abstract":"<div><div>Heterogeneous stacking is an effective method for altering the electrical and optical properties of two-dimensional materials. Both the novel two-dimensional tetrahexagonal structure boron phosphide (<em>th-</em>BP) and silicon carbide (<em>th-</em>SiC) are indirect narrow band gap semiconductor materials and have significant application value in photocatalysts, photodetectors, and flexible electronic devices, etc. In this paper, the electronic properties of four different configurations of <em>th-</em>BP/<em>th-</em>SiC heterojunctions and the modulation effect of strain on the band structure of the heterojunctions are studied using first-principles, particularly the band structure calculations and the influence of interfaces and strain on the band structures of heterojunctions. Research has found that only the P-C interface heterojunction exhibits a direct band gap among the four heterointerfaces, while the other three interfaces show an indirect band gap. Their band gaps are 1.51 eV, 1.39 eV, 0.16 eV, and 1.36 eV respectively, and they belong to type-Ⅰ band alignment. Strain can modify the band structures. Applying compressive strain can transform the heterojunction with an indirect band gap at the B-Si interface heterojunction into a direct band gap structure, while applying tensile strain can change the originally direct band gap of the P-C interface heterojunction into an indirect one. This will expand their application scope in the fields of microelectronics and optoelectronics. Typically, both tensile and compressive strain reduce the band gap of heterojunctions compared to their strain-free state. The exception is the P-Si interface heterojunction, where the band gap conversely increases under tensile strain. Their adjustable band gap range is 0.04 eV–1.65 eV. Under compressive strains of 2 % and 4 %, the B-Si interface heterojunction exhibits anisotropic light absorption, with the absorption edge in the infrared region and an obvious absorption peak in the red-light region. Furthermore, the four heterojunctions belong to covalently bonded heterojunctions.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110345"},"PeriodicalIF":4.6,"publicationDate":"2025-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798353","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}
Pub Date : 2025-12-13DOI: 10.1016/j.mssp.2025.110337
Sang Ji Kim , Ju young Lee , Mirang Byeon , Sang Yeol Lee
Amorphous oxide semiconductors (AOSs) are extensively investigated for transparent and flexible electronics, but their efficiency is often limited by electrical instability originating from oxygen vacancy–related defects. To address this challenge, IZO/HIZO thin-film transistors (TFTs) were fabricated by a co-sputtering method to precisely control the Hafnium (Hf) concentration while maintaining a constant In:Zn ratio. Structural, optical, and electrical characterizations revealed that increasing Hf incorporation suppressed oxygen-vacancy-related defects, leading to smoother surfaces (RMS roughness decreased from 0.223 nm to 0.132 nm), widened bandgaps (from 3.37 eV to 3.55 eV), and reduced Urbach energy (from 0.771 eV to 0.634 eV). Transfer characteristics demonstrated that higher Hf content improved threshold voltage stability and lowered trap density, but simultaneously reduced field-effect mobility due to decreased carrier density, indicating a clear mobility–stability trade-off. Transmission line method analysis confirmed this reduction in carrier transport through increased sheet and contact resistance. Furthermore, negative bias temperature stress tests showed that ΔVth was significantly suppressed from 11.81 V to 1.15 V with higher Hf incorporation, confirming enhanced reliability. These findings highlight co-sputtering as an effective approach for continuous compositional tuning and provide practical guidelines for optimizing dopant concentration in oxide semiconductors to realize high-performance and reliable thin-film transistors.
{"title":"Composition control of HIZO thin-film transistors by co-sputtering: Mobility–stability trade-off and optical–electrical correlation","authors":"Sang Ji Kim , Ju young Lee , Mirang Byeon , Sang Yeol Lee","doi":"10.1016/j.mssp.2025.110337","DOIUrl":"10.1016/j.mssp.2025.110337","url":null,"abstract":"<div><div>Amorphous oxide semiconductors (AOSs) are extensively investigated for transparent and flexible electronics, but their efficiency is often limited by electrical instability originating from oxygen vacancy–related defects. To address this challenge, IZO/HIZO thin-film transistors (TFTs) were fabricated by a co-sputtering method to precisely control the Hafnium (Hf) concentration while maintaining a constant In:Zn ratio. Structural, optical, and electrical characterizations revealed that increasing Hf incorporation suppressed oxygen-vacancy-related defects, leading to smoother surfaces (RMS roughness decreased from 0.223 nm to 0.132 nm), widened bandgaps (from 3.37 eV to 3.55 eV), and reduced Urbach energy (from 0.771 eV to 0.634 eV). Transfer characteristics demonstrated that higher Hf content improved threshold voltage stability and lowered trap density, but simultaneously reduced field-effect mobility due to decreased carrier density, indicating a clear mobility–stability trade-off. Transmission line method analysis confirmed this reduction in carrier transport through increased sheet and contact resistance. Furthermore, negative bias temperature stress tests showed that ΔV<sub>th</sub> was significantly suppressed from 11.81 V to 1.15 V with higher Hf incorporation, confirming enhanced reliability. These findings highlight co-sputtering as an effective approach for continuous compositional tuning and provide practical guidelines for optimizing dopant concentration in oxide semiconductors to realize high-performance and reliable thin-film transistors.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110337"},"PeriodicalIF":4.6,"publicationDate":"2025-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145747580","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}
Pub Date : 2025-12-13DOI: 10.1016/j.mssp.2025.110335
Abid Zaman , Salhah Hamed Alrefaee , Hifsa Shahid , Najeeb Hamed Alrefaei , Mukhlisa Soliyeva , Ismaylova N , Rawaa M. Mohammed , Vineet Tirth , Ali Algahtani , Noureddine Elboughdiri
Over the past decade and a half, multiferroic materials have garnered significant attention owing to their fascinating physical characteristics and promising functionality in advanced device applications. Ferroelectric systems are known for their intrinsic electric polarization, which results from collective atomic shifts and can be reversed by an external electric field. Herein, we studied the multifunctional physical properties of zinc blende (ZB) chromium carbide (CrC), focusing on its potential for multifunctional device applications. Structural optimization confirms the stability of the cubic F m phase, with a lattice constant of 3.20 Å. Total energy calculations reveal a ferromagnetic ground state, which remains robust under ±5 % uniaxial strain. Using the hybrid HSE functional, we demonstrate that CrC exhibits a direct band gap at the W point, tunable from 0.43 eV (tensile strain) to 1.14 eV (compressive strain), owing to modifications in orbital overlap and crystal field splitting. Band structures reveal dispersive features and low effective masses, indicating high carrier mobility desirable for optoelectronic devices. Optical analysis shows a strain-sensitive dielectric response, with a high static dielectric constant (ε1(0) ≈ 16–17), broad visible-range transparency, and tunable absorption in the ultraviolet region. The refractive index, reflectivity, and absorption coefficient further support the strain-mediated modulation of optical functionality. Additionally, polarization switching along the [111] direction and Berry phase analysis confirm the emergence of ferroelectric behavior in CrC. These findings highlight ZB-CrC as a promising ferromagnetic semiconductor with coupled ferroelectric and optical properties, suitable for next-generation spintronic, optoelectronic, and multifunctional devices.
{"title":"Simultaneous ferromagnetism and ferroelectricity in bulk zinc blende CrC with optical transparency at high-temperature","authors":"Abid Zaman , Salhah Hamed Alrefaee , Hifsa Shahid , Najeeb Hamed Alrefaei , Mukhlisa Soliyeva , Ismaylova N , Rawaa M. Mohammed , Vineet Tirth , Ali Algahtani , Noureddine Elboughdiri","doi":"10.1016/j.mssp.2025.110335","DOIUrl":"10.1016/j.mssp.2025.110335","url":null,"abstract":"<div><div>Over the past decade and a half, multiferroic materials have garnered significant attention owing to their fascinating physical characteristics and promising functionality in advanced device applications. Ferroelectric systems are known for their intrinsic electric polarization, which results from collective atomic shifts and can be reversed by an external electric field. Herein, we studied the multifunctional physical properties of zinc blende (ZB) chromium carbide (CrC), focusing on its potential for multifunctional device applications. Structural optimization confirms the stability of the cubic F <span><math><mrow><mover><mn>4</mn><mo>‾</mo></mover><mn>3</mn></mrow></math></span> m phase, with a lattice constant of 3.20 Å. Total energy calculations reveal a ferromagnetic ground state, which remains robust under ±5 % uniaxial strain. Using the hybrid HSE functional, we demonstrate that CrC exhibits a direct band gap at the W point, tunable from 0.43 eV (tensile strain) to 1.14 eV (compressive strain), owing to modifications in orbital overlap and crystal field splitting. Band structures reveal dispersive features and low effective masses, indicating high carrier mobility desirable for optoelectronic devices. Optical analysis shows a strain-sensitive dielectric response, with a high static dielectric constant (<em>ε</em><sub>1</sub>(0) ≈ 16–17), broad visible-range transparency, and tunable absorption in the ultraviolet region. The refractive index, reflectivity, and absorption coefficient further support the strain-mediated modulation of optical functionality. Additionally, polarization switching along the [111] direction and Berry phase analysis confirm the emergence of ferroelectric behavior in CrC. These findings highlight ZB-CrC as a promising ferromagnetic semiconductor with coupled ferroelectric and optical properties, suitable for next-generation spintronic, optoelectronic, and multifunctional devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"205 ","pages":"Article 110335"},"PeriodicalIF":4.6,"publicationDate":"2025-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798349","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}
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