Physica B-condensed Matter最新文献

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Dual-parameters tunable broadband THz absorber using hybrid graphene-Dirac Semimetal metamaterial structure 采用石墨烯-狄拉克半金属混合超材料结构的双参数可调谐宽带太赫兹吸收体
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-09 DOI: 10.1016/j.physb.2026.418358
Leiyu Li, Fang Chen, Wenxing Yang
{"title":"Dual-parameters tunable broadband THz absorber using hybrid graphene-Dirac Semimetal metamaterial structure","authors":"Leiyu Li,&nbsp;Fang Chen,&nbsp;Wenxing Yang","doi":"10.1016/j.physb.2026.418358","DOIUrl":"10.1016/j.physb.2026.418358","url":null,"abstract":"<div><div>A dual dynamically tunable, polarization-insensitive, angle-stable broadband terahertz absorber with a multi-layer metamaterial structure was designed. CST simulations show it achieves &gt;90 % absorption in 2.20-7.00 THz (effective bandwidth 4.80 THz, fractional bandwidth 95.83 %) with six absorption peaks (&gt;98 % absorption). This is achieved through free-space impedance matching. Broadband absorption stems from synergistic multi-layer localized surface plasmon resonance (LSPR) and material loss, and it maintains &gt;90 % absorption for TE and TM polarizations, this absorber has great potential for miniaturized broadband THz devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418358"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of aluminum capping layer thickness on scattering mechanisms in a-IGTO thin-film transistors 铝盖层厚度对a-IGTO薄膜晶体管散射机制的影响
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-12 DOI: 10.1016/j.physb.2026.418398
Jin-Ha Hwang , Hyuck-In Kwon , Sang-Hun Song
{"title":"Effect of aluminum capping layer thickness on scattering mechanisms in a-IGTO thin-film transistors","authors":"Jin-Ha Hwang ,&nbsp;Hyuck-In Kwon ,&nbsp;Sang-Hun Song","doi":"10.1016/j.physb.2026.418398","DOIUrl":"10.1016/j.physb.2026.418398","url":null,"abstract":"<div><div>We studied the transport properties of amorphous In-Ga-Sn oxide (a-IGTO) thin-film transistors (TFTs) as a function of aluminum (Al) capping layer of varying thickness. Hall measurements were conducted on Hall bar devices to accurately evaluate carrier mobility and carrier concentration, excluding the influence from the contact resistance. The results revealed increased carrier mobility and carrier concentration with the Al capping layer devices. In addition, a power-law dependency between Hall mobility and sheet carrier concentration (μ<sub>Hall</sub> ∝ n<sub>sheet</sub><sup>0.5</sup>) was observed for all devices, independent of Al capping-layer thickness. These results indicate that the dominant scattering mechanism most likely arises from uniform background charges within the bulk IGTO material, rather than from interface conditions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418398"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pseudospin-dependent transport of topological edge modes along boundaries and interfaces in sonic crystal 声学晶体中沿边界和界面拓扑边缘模式的赝自旋相关输运
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-07 DOI: 10.1016/j.physb.2026.418386
Yuanyuan Shen , Shuling Wang , Chao Hao
{"title":"Pseudospin-dependent transport of topological edge modes along boundaries and interfaces in sonic crystal","authors":"Yuanyuan Shen ,&nbsp;Shuling Wang ,&nbsp;Chao Hao","doi":"10.1016/j.physb.2026.418386","DOIUrl":"10.1016/j.physb.2026.418386","url":null,"abstract":"<div><div>Our research focuses on the design of topological acoustic crystals, analogizing the pseudospin-dependent propagation of topological edge modes along boundaries and interfaces. For the system composed of single type of non-trivial acoustic crystals, the edge modes propagate along the parallel boundaries in opposite directions. For the system composed of two types of non-trivial acoustic crystals with opposite spin Chern numbers, the edge modes along the parallel boundaries propagate in the same direction, while the edge modes along interfaces with the same pseudospin propagate in the opposite direction. We construct topological composite devices and realize the path-controlled mutual exciton of the two types of edge modes, which has promising potentials in developing multi-modes topological acoustic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418386"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-principles study on biaxial/vertical strain-modulated electronic-optical properties and ultrahigh power conversion efficiency of BC6N/CdTe heterostructure BC6N/CdTe异质结构双轴/垂直应变调制电光特性及超高功率转换效率的第一性原理研究
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-04 DOI: 10.1016/j.physb.2026.418371
Ning Wang, You Xie, Yan Chen, Huaze Zhu, Shaorong Li, Tao Zhang
{"title":"First-principles study on biaxial/vertical strain-modulated electronic-optical properties and ultrahigh power conversion efficiency of BC6N/CdTe heterostructure","authors":"Ning Wang,&nbsp;You Xie,&nbsp;Yan Chen,&nbsp;Huaze Zhu,&nbsp;Shaorong Li,&nbsp;Tao Zhang","doi":"10.1016/j.physb.2026.418371","DOIUrl":"10.1016/j.physb.2026.418371","url":null,"abstract":"<div><div>We employed first-principles calculations to investigate the structural stability, strain-tunable electronic and optical properties, and power conversion efficiency (PCE) of a BC<sub>6</sub>N/CdTe vdWH. The heterostructure is found to be thermodynamically and dynamically stable, with an intrinsic type-II band alignment and strong broadband absorption. Biaxial and vertical strains efficiently modulate the bandgap (0.61–1.81 eV) and optical response. Under −2% biaxial compressive strain, a donor bandgap (1.75 eV) and reduced conduction-band offset (0.166 eV) lead to a PCE of 22.6%. Vertical strain provides wider tunability; at an interlayer distance of 3.17 Å, a near-ideal donor band gap (1.38 eV), ultralow conduction band offset (0.006 eV), and strong visible-light absorptivity (∼21.6% at 290 nm) collectively yield an exceptional PCE of 26.2%. These results highlight BC<sub>6</sub>N/CdTe as a promising vdWH for next-generation photovoltaic devices and demonstrate that precise vertical-strain engineering serves as an effective strategy for optimizing the performance of vdWH-based optoelectronic systems.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418371"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhancement of peak-to-valley ratio in armchair graphene nanoribbon resonant tunneling diode incorporating non-square potential wells 非方势阱型扶手型石墨烯纳米带共振隧道二极管的峰谷比增强
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-15 Epub Date: 2026-02-11 DOI: 10.1016/j.physb.2026.418393
Simran Patra , Ajit Kumar Sahu , Narayan Sahoo
{"title":"Enhancement of peak-to-valley ratio in armchair graphene nanoribbon resonant tunneling diode incorporating non-square potential wells","authors":"Simran Patra ,&nbsp;Ajit Kumar Sahu ,&nbsp;Narayan Sahoo","doi":"10.1016/j.physb.2026.418393","DOIUrl":"10.1016/j.physb.2026.418393","url":null,"abstract":"<div><div>A structurally engineered armchair graphene nanoribbon (AGNR) based resonant tunneling diode (RTD) is a promising candidate for next-generation quantum devices that exhibit negative differential resistance (NDR) with enhanced efficiency. Here, for the first time, AGNR-based RTD with different non-square potential wells (PWs), namely V (VPW), parabolic (PPW), and cubic (CPW), are designed by modulating the ribbon width. The transport properties of these novel structures are numerically computed using the tight-binding model and non-equilibrium Green's function formalism. Out of the above PWs with equivalent dimensions, the CPW possesses the highest peak-to-valley ratio (PVR). Remarkably, the ground quasi-bounded state (<em>E</em><sub><em>1</em></sub>) in CPW appears at a lower energy and achieves peak (<em>I</em><sub><em>p</em></sub>) and valley (<em>I</em><sub><em>v</em></sub>) currents at significantly lower applied voltages, approximately four times less than those of VPW and PPW configurations, resulting in the least power consumption. Additionally, we demonstrate that decreasing the barrier length or well length leads to a significant enhancement of <em>I</em><sub><em>p</em></sub> and PVR. Also, reducing the side well width or contact width intensifies the coupling between the Fermi energy and <em>E</em><sub><em>1</em></sub>, further enhancing the <em>I</em><sub><em>p</em></sub> and PVR. Notably, temperature (T) dependent results reveal that as T decreases, the thermal broadening effect reduces, resulting in a sharper <em>I</em><sub><em>p</em></sub> and a drastic enhancement of PVR, surpassing the previously reported results on PVR in AGNR-based RTD structures. Thus, the proposed CPW-based RTD is well-suited for high-frequency, low-power operated flexible nanoscale devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"728 ","pages":"Article 418393"},"PeriodicalIF":2.8,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhanced photodetector performance of spray-pyrolyzed Fe-doped CdS thin films: Structural, optical, dielectric, and photosensing insights 喷热分解掺铁CdS薄膜的光电探测器性能增强:结构、光学、电介质和光敏分析
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-29 DOI: 10.1016/j.physb.2026.418321
Mohd Taukeer Khan , Mohd Shkir , Ashwani Kumar , R. Marnadu , Aslam Khan , Thamraa Alshahrani
{"title":"Enhanced photodetector performance of spray-pyrolyzed Fe-doped CdS thin films: Structural, optical, dielectric, and photosensing insights","authors":"Mohd Taukeer Khan ,&nbsp;Mohd Shkir ,&nbsp;Ashwani Kumar ,&nbsp;R. Marnadu ,&nbsp;Aslam Khan ,&nbsp;Thamraa Alshahrani","doi":"10.1016/j.physb.2026.418321","DOIUrl":"10.1016/j.physb.2026.418321","url":null,"abstract":"<div><div>The quest for high-performance, cost-effective photodetectors has driven the exploration of doped semiconductor thin films with tunable optoelectronic properties. In this study, Fe-doped CdS thin films with varying Fe concentrations (0 %, 2 %, 4 %, and 6 %) were synthesized via spray pyrolysis to investigate the impact of Fe doping on their structural, optical, dielectric, and photodetection properties. X-ray diffraction spectra confirmed the retention of the hexagonal wurtzite structure, with reduced crystallite size and increased lattice strain upon Fe-doping. Raman spectroscopy revealed enhanced LO phonon modes and lattice distortion, while scanning electron microscopy and EDX mapping confirmed Fe-induced morphological changes and uniform dopant distribution. UV–Vis absorption studies demonstrated bandgap narrowing from 2.42 eV to 2.33 eV (at 4 wt% Fe), improving visible-light absorption, while photoluminescence analysis indicated suppressed carrier recombination at optimal doping. Dielectric measurements showed enhanced polarization stability and reduced energy dissipation, confirming improved charge transport. Photodetector investigations revealed that 4 wt% Fe-doped CdS exhibited the best performance, with high responsivity (0.34 A/W), detectivity (2.9 × 10<sup>11</sup> Jones), EQE (110 %), and fast response/recovery times (1.7 s/0.5 s). Long-term stability tests over 100 days confirmed consistent photodetector performance. These results establish 4 wt% Fe-doped CdS thin films as promising candidates for visible-light photodetectors, offering a balance of sensitivity, stability, and scalability for optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418321"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of Cu doping on La0.3Ca0.7Mn1-xCuxO3: Structural and magnetic modifications leading to ferromagnetic phase suppression Cu掺杂对La0.3Ca0.7Mn1-xCuxO3的影响:结构和磁性修饰导致铁磁相抑制
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-30 DOI: 10.1016/j.physb.2026.418301
Liaqat Ali , Wiqar Hussain Shah , Syed Awais Ahmad , Syed Faizan Murshid
{"title":"Influence of Cu doping on La0.3Ca0.7Mn1-xCuxO3: Structural and magnetic modifications leading to ferromagnetic phase suppression","authors":"Liaqat Ali ,&nbsp;Wiqar Hussain Shah ,&nbsp;Syed Awais Ahmad ,&nbsp;Syed Faizan Murshid","doi":"10.1016/j.physb.2026.418301","DOIUrl":"10.1016/j.physb.2026.418301","url":null,"abstract":"<div><div>This study elucidates the influence of copper substitution (x = 0.0, 0.1, 0.15, and 0.2) on the structural, optical, dielectric, and magnetic properties of La<sub>0.3</sub>Ca<sub>0.7</sub>Mn<sub>1-x</sub>Cu<sub>x</sub>O<sub>3</sub> nanoparticles synthesized via the co-precipitation method. X-ray diffraction (XRD) patterns confirmed the formation of a single-phase orthorhombic structure (space group Pbnm), with the crystallite size increasing systematically from 3.3 to 10.6 nm, signifying the successful incorporation of Cu ions into the perovskite lattice. Fourier-transform infrared (FTIR) spectra exhibit distinct M − O stretching modes in the 560-610 cm<sup>−1</sup> region, further corroborating the retention of the perovskite framework. UV–Vis optical absorption analysis revealed a pronounced red shift in the absorption edge, accompanied by a reduction in the optical band gap from 3.92 eV (x = 0) to 3.78 eV (x = 0.2), indicative of band-structure modulation upon Cu doping. The dielectric response displayed diminished frequency dispersion, whereas the electrical conductivity exhibited a marked enhancement, reflecting improved charge transport. Magnetic characterisation revealed ferromagnetic ordering across all compositions, governed primarily by oxygen vacancies and bound magnetic polarons. The incorporation of Cu disrupts the canonical Mn<sup>3+</sup>-O-Cu<sup>3+</sup> double-exchange mechanism, resulting in Mn<sup>3+</sup>-O-Cu<sup>3+</sup> linkages that attenuate ferromagnetic coupling. Correspondingly, the saturation magnetisation (M<sub>s</sub>) declined from 180 emu g Mn<sup>3+</sup>-O-Cu<sup>3+</sup> to 60 emu g<sup>−1</sup>, and the coercivity (H<sub>c</sub>) varied between 5 Oe and 42 Oe, underscoring the weakening of the exchange interactions. Collectively, these results demonstrate that Cu doping serves as an effective tuning parameter for the microstructural, dielectric, and magnetic functionalities of La<sub>0.3</sub>Ca<sub>0.7</sub>Mn<sub>1-x</sub>Cu<sub>x</sub>O<sub>3,</sub> positioning it as a promising candidate for next-generation high-frequency dielectric and spintronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418301"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of electronic, optical, and thermoelectric properties of stabilized novel Zintl-Phase BaCu2X2 (X = S, Se, Te) for renewable energy 可再生能源稳定新型zintl相BaCu2X2 (X = S, Se, Te)的电子、光学和热电性能研究
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-29 DOI: 10.1016/j.physb.2026.418328
Hissah Saedoon Albaqawi , Sadia Nazir , Abdullah Almohammedi , Fekhra Hedhili , Nwuyer A. Al-Shammari , Mohamed Gandouzi , Manal Falej Alshammari , S. Bouzgarrou , Q. Mahmood
{"title":"Study of electronic, optical, and thermoelectric properties of stabilized novel Zintl-Phase BaCu2X2 (X = S, Se, Te) for renewable energy","authors":"Hissah Saedoon Albaqawi ,&nbsp;Sadia Nazir ,&nbsp;Abdullah Almohammedi ,&nbsp;Fekhra Hedhili ,&nbsp;Nwuyer A. Al-Shammari ,&nbsp;Mohamed Gandouzi ,&nbsp;Manal Falej Alshammari ,&nbsp;S. Bouzgarrou ,&nbsp;Q. Mahmood","doi":"10.1016/j.physb.2026.418328","DOIUrl":"10.1016/j.physb.2026.418328","url":null,"abstract":"<div><div>The Novel Zintl phase alloys are promising aspirants for thermoelectric and optoelectronic applications. In this context, the electronic, optical, and thermoelectric characteristics of alloys BaCu<sub>2</sub>X<sub>2</sub> (X = S, Se, Te) are investigated by Wien2K and BoltzTraP codes. These materials' thermodynamic and lattice dynamic stabilities are assured by negative formation energy and positive frequencies of phonon band structures. The band structure calculations show direct band gaps of 1.60 eV, 1.17 eV, and 1.14 eV for S, Se, and Te-based alloys, respectively. The tuning of band gaps moves the absorption bands from the visible to the infrared zones. The electron transitions and recombination take place between the valence states (d, p) of (Cu, X) and the conduction band d-states of Ba. These transition rates are responsible for tuning the optoelectronic and thermoelectric characteristics. The optical characteristics are elaborated by dielectric constants, polarization, absorption coefficient, and reflection. The BaCu<sub>2</sub>S<sub>2</sub> has an ideal absorption band in the visible region, increasing its importance for solar cells. Finally, thermoelectric characteristics are in terms of the Seebeck coefficient, thermal, and electrical conductivity. Thermoelectric performance has been determined by a figure of merit (0.67, 0.61, and 0.55) at 300 K, which makes them equally important for thermoelectric generators.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418328"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146171005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
SiC/Ga2S3 heterostructures: A versatile platform for high-efficiency photovoltaics and photodetection SiC/Ga2S3异质结构:高效光伏和光探测的通用平台
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-20 DOI: 10.1016/j.physb.2026.418307
Jia-Wang Tan, Zi-Song Zhang, Ren Wen, Jia-Jian He, Yi-Bo Zhou, Xiaoqing Deng, Lin Sun
{"title":"SiC/Ga2S3 heterostructures: A versatile platform for high-efficiency photovoltaics and photodetection","authors":"Jia-Wang Tan,&nbsp;Zi-Song Zhang,&nbsp;Ren Wen,&nbsp;Jia-Jian He,&nbsp;Yi-Bo Zhou,&nbsp;Xiaoqing Deng,&nbsp;Lin Sun","doi":"10.1016/j.physb.2026.418307","DOIUrl":"10.1016/j.physb.2026.418307","url":null,"abstract":"<div><div>In recent decades, wide bandgap semiconductors have attracted considerable attention due to their unique electrical properties. This study focuses on two such materials, SiC and Ga<sub>2</sub>S<sub>3</sub>, and employs the generalized lattice matching (GLM) approach to construct two van der Waals heterostructures. Computational results indicate that both heterojunctions exhibit type II band alignment with different band gaps, 1.55 (2.13) eV for M1 and 0.55 (0.93) eV for M2 with PBE <strong>(</strong>HSE06) methods. The electronic properties of the heterojunctions, including bandgap magnitude (E<sub>g</sub>), direct/indirect nature, and band alignment type (type II or type I), can be efficiently modulated through applied electric fields and vertical strain, enabling dynamic control over their functional behavior. Additionally, the heterojunction exhibits a high optical absorption coefficient exceeding 10<sup>5</sup> and achieves a photoconversion efficiency of 21.11 %, while also satisfying the thermodynamic requirements for photocatalytic water splitting at pH = 0. These outstanding attributes underscore its strong potential for applications in photocatalytic water splitting, energy conversion, and storage, positioning it as a promising candidate material for high-performance optoelectronic devices and efficient photocatalysts.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418307"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electronic properties of NaGeAs: First principles calculations nagea的电子性质:第一性原理计算
IF 2.8 3区 物理与天体物理
Physica B-condensed Matter Pub Date : 2026-04-01 Epub Date: 2026-01-15 DOI: 10.1016/j.physb.2026.418287
Varun Tiwari , Shivendra Kumar Gupta , Balwant Singh Arya , Mahendra Aynyas
{"title":"Electronic properties of NaGeAs: First principles calculations","authors":"Varun Tiwari ,&nbsp;Shivendra Kumar Gupta ,&nbsp;Balwant Singh Arya ,&nbsp;Mahendra Aynyas","doi":"10.1016/j.physb.2026.418287","DOIUrl":"10.1016/j.physb.2026.418287","url":null,"abstract":"<div><div>We have investigated the electronic properties of NaGeAs in its hexagonal crystal structure using first-principles calculations. The electronic band structures were computed both without and with the inclusion of spin–orbit coupling (SOC). A detailed analysis of the SOC-induced band structure reveals a distinct spin splitting near the Fermi level, particularly evident in the valence band, which is attributed to the absence of inversion symmetry in the crystal. This splitting exhibits Rashba-like characteristics, making NaGeAs a promising candidate for spintronic applications. The tunable nature of Rashba-type spin splitting in the valence band of such non-centrosymmetric materials opens avenues for their integration into next-generation spin-based electronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"727 ","pages":"Article 418287"},"PeriodicalIF":2.8,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081203","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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