Computational Condensed Matter最新文献

{"title":"Dimensionality-driven electronic and excitonic properties of long-range ordered porous carbon (LOPC): A first-principles study","authors":"Marlos de Aquino Campos ,&nbsp;Hugo Xavier Rodrigues ,&nbsp;Rafael Besse ,&nbsp;Carlos Maciel O. Bastos ,&nbsp;Alexandre C. Dias ,&nbsp;Alysson Martins Almeida Silva ,&nbsp;Luiz Antônio Ribeiro Júnior","doi":"10.1016/j.cocom.2026.e01208","DOIUrl":"10.1016/j.cocom.2026.e01208","url":null,"abstract":"<div><div>The recent synthesis of long-range ordered porous carbon (LOPC) from C₆₀ opens new avenues for exploring fullerene-derived crystalline carbons with unconventional electronic behavior. In this work, we employ first-principles density functional theory (DFT) and many-body perturbation theory to investigate the structural, electronic, optical, and excitonic properties of LOPC in one-, two-, and three-dimensional architectures. Our results reveal that 1D and 2D LOPC are small-gap semiconductors with indirect band gaps of 0.17 eV and 0.11 eV, respectively, while 3D LOPC exhibits metallic character. The excitonic binding energy, unusually, increases with dimensionality, reaching 399.8 meV in the 3D system, which suggests the formation of localized states associated with interchain bonds. This trend contrasts with conventional quantum-confinement behavior and leads to the emergence of excitonic insulator signatures in both 2D and 3D LOPC. Optical absorption and reflectivity spectra further highlight the role of dimensionality, showing strong anisotropy and reduced excitonic effects in higher-dimensional systems. These findings not only provide a microscopic understanding of LOPC but also establish it as a promising platform for studying correlated excitonic phases and for developing future optoelectronic applications based on porous carbon allotropes.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01208"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT-based first-principles study of structural, electronic, optical, and photocatalytic properties of oxygen-doped SnSe","authors":"B. Echbani,&nbsp;N. Bekkioui,&nbsp;I. Ait Brahim,&nbsp;H. Ez-Zahraouy","doi":"10.1016/j.cocom.2025.e01183","DOIUrl":"10.1016/j.cocom.2025.e01183","url":null,"abstract":"<div><div>In ab initio calculations performed using Quantum ESPRESSO with the GGA-PBE approximation, the Structural, Electronic, Optical, and Photocatalytic Properties of 16.66 % oxygen-doped SnSe at the Se site were studied. Doping induced band gap transformation from 1.182 eV (indirect) for pure SnSe to 1.19 eV (direct) and making it a more desirable photovoltaic material. The formation energies of the undoped and doped systems were negative, reflecting structural stability. The computed band gap of the undoped structure (1.182 eV) is consistent with the experiment. Oxygen doping has been proven to accurately adjust the band gap, making SnSe more suitable for solar cell applications. The density of states and optical properties, including absorption coefficients, dielectric functions, refractive indices, optical band gaps, and band alignment, were calculated and analyzed along different crystallographic directions (x, y, and z). Static dielectric constants ranged from 16 to 18 (x and y) and 14.2 (z). There were resonance peaks at 1.2 eV (x), 0.74 eV (y), and 0.9 eV (z), while the first absorption occurred at 0.44 eV in all directions. The maximum peak of absorption was 1.8 eV (x), 2.2 eV (y), and 2.7eV (z). When photon energy increases, the real refractive index drops from 5.2 to 4; the imaginary part has a maximum value of 3.2 (x), 3.5 (y), and 3.0 (z), reflecting an anisotropic optical response. The absorption coefficient is followed by α<strong>_Y</strong>(ω)&gt;α<strong>_x</strong>(ω)&gt;α<strong>_z</strong>(ω). The direction-dependent optical band gaps were calculated as 2.15 eV (x), 2.21 eV (y), and 2.48 eV (z), which confirms the anisotropic behavior of the electronic transition. These results demonstrate the potential of SnSe with oxygen as a low-cost, high-efficiency, and stable material The band alignment indicates that pure SnSe is not capable of facilitating reduction and oxidation reactions along the x, y, and z directions. However, when doped with 16.66 % oxygen (SnSe), a favorable band alignment is achieved along the y and z directions, and to a lesser extent along the x direction. This material exhibits properties that make it promising for photovoltaic, photocatalytic, and electronic applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01183"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spin-polarized DFT+U insights into the multifunctional properties of rhombohedral (R3c) GaFeO3","authors":"Abhay Singh","doi":"10.1016/j.cocom.2026.e01240","DOIUrl":"10.1016/j.cocom.2026.e01240","url":null,"abstract":"<div><div>We present a spin-polarized first-principles study of rhombohedral (<em>R</em>3<em>c</em>) GaFeO₃ using GGA + U to investigate its structural, elastic, magnetic, electronic, optical, transport, and thermoelectric properties. Cation site disorder is found to be energetically comparable to the ordered phase and induces a ferrimagnetic imbalance, providing a microscopic explanation for experimentally observed weak ferromagnetism. Low-concentration Sr and Ni substitution at Fe sites stabilizes a ferrimagnetic ground state and drives antiferromagnetic-to-ferrimagnetic transitions accompanied by a semiconductor-to-half-metal crossover. Additionally, 6% compressive strain along the c-axis stabilizes a ferromagnetic phase, highlighting the complementary roles of doping and strain engineering. Elastic constants satisfy Born stability criteria, confirming mechanical robustness and magnetoelastic coupling. Magnetic exchange interactions are weak (∼2 meV), suggesting that competing magnetic states may be controlled by electric or intense optical fields, enabling magnetoelectric and magneto-optical effects. Electronic structure and optical analyses reveal tunable band gaps approaching 1.34 eV and strong absorption from the infrared to ultraviolet regions. Carrier transport calculations indicate dominant hole conduction. Thermoelectric properties show strong temperature dependence, with ZT values reaching 3.04 for p-type and ∼1.3 for n-type at 1025 K. These results establish GaFeO₃ as a tunable multifunctional material for thermoelectric, spintronic, and optoelectronic applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01240"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"AI-driven bandgap engineering of Mg–Ca Co-doped HgS semiconductors: A hybrid ML–DL–DFT+U framework for next-generation solar energy materials","authors":"Yogesh Kumar Sahu ,&nbsp;Shrivishal Tripathi ,&nbsp;Punya Prasanna Paltani","doi":"10.1016/j.cocom.2026.e01242","DOIUrl":"10.1016/j.cocom.2026.e01242","url":null,"abstract":"<div><div>Bandgap modulation remains a cornerstone in the rational design of semiconductors for next-generation solar energy conversion. Here, we introduce a data-driven discovery framework that integrates ensemble machine learning–deep learning (ML–DL) models with first-principles DFT+U validation to predict and validate Mg–Ca co-doped HgS compounds, formulated as Hg<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi><mo>−</mo><mi>y</mi></mrow></msub></math></span>Mg<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Ca<span><math><msub><mrow></mrow><mrow><mi>y</mi></mrow></msub></math></span>S (<span><math><mrow><mi>x</mi><mo>,</mo><mi>y</mi></mrow></math></span> = 0–0.50). Our DFT+U analysis reveals a systematic widening of the direct <span><math><mi>Γ</mi></math></span>–<span><math><mi>Γ</mi></math></span> bandgap from 0.00 eV (HgS) to 2.207 eV (Mg_0.50Ca_0.50S), attributed to synergistic cationic substitution. A comprehensive benchmarking of 15 regression models including gradient boosting, random forest, LightGBM, support vector machines, linear regressors, and multilayer perceptrons (MLPs) was performed to identify the most robust predictors. Subsequently, a stacking-based meta-ensemble was developed, fusing the optimal ML and DL models to achieve superior predictive accuracy (MAE = 0.2195 eV, <span><math><msup><mrow><mi>R</mi></mrow><mrow><mn>2</mn></mrow></msup></math></span> = 0.779) in close agreement with DFT+U results. Optical simulations further confirm strong absorption in the visible range and tunable bandgaps lying within the optimal Shockley–Queisser bandgap window, highlighting the potential of these materials for photovoltaic and optoelectronic applications. This study presents the first AI-DFT exploration of Mg–Ca co-doped HgS systems and establishes a generalizable workflow for accelerated discovery of high-performance semiconductors for clean energy technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01242"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188144","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogen storage potential and physical properties of XSiH3 (X = Bi, Ga) Perovskite hydrides: A first-principles study","authors":"Aya Chelh,&nbsp;Boutaina Akenoun,&nbsp;Smahane Dahbi,&nbsp;Ihssan Chakkour,&nbsp;Hasnae Ouichou,&nbsp;Najim Tahiri,&nbsp;Hamid Ez-Zahraouy","doi":"10.1016/j.cocom.2025.e01133","DOIUrl":"10.1016/j.cocom.2025.e01133","url":null,"abstract":"<div><div>In this study, we present a comprehensive first-principles investigation of the structural, electronic, optical, thermodynamic, and hydrogen storage properties of cubic perovskite-type hydrides XSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (X = Bi, Ga) within density functional theory using the full-potential linearized augmented plane wave method, as implemented in WIEN2k. Our structural optimization confirms that both BiSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> crystallize in a stable cubic structure (space group Pm<span><math><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover></math></span>m). Electronic band structure and density of states calculations confirm the metallic nature of both compounds, with the intersection of the valence and conduction bands at the Fermi level. Optical calculations reveal strong absorption in the visible and ultraviolet spectral regions, with GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> exhibiting strong plasmonic behavior. Thermodynamic calculations using the quasi-harmonic Debye model confirm their thermal robustness under varying pressures, with GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> showing higher entropy and Debye temperature values. Furthermore, hydrogen storage calculations confirm that GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> has a higher gravimetric capacity (3.00 wt%) compared to BiSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (1.26 wt%) and releases hydrogen at a moderately elevated temperature, suggesting its greater suitability for hydrogen storage. However, decomposition energy calculations indicate that partial structural degradation may occur during hydrogen desorption, potentially limiting the reversibility of hydrogen uptake. Additionally, ab initio molecular dynamics simulations demonstrate that both BiSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> maintain their structural integrity with only minor thermal fluctuations in total energy, further confirming their dynamical stability. This theoretical analysis provides predictive insight into the multifunctionality of XSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> hydrides, which may guide future experimental efforts in energy and optoelectronic device applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01133"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096143","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the mutual influence of magnetism, elasticity, bonding, and weak interactions in FeCo4Sb12: A DFT+U, QTAIM, and NCI approach","authors":"M. Ammari,&nbsp;H. Bouafia,&nbsp;B. Sahli,&nbsp;H. Moussa,&nbsp;B. Djebour","doi":"10.1016/j.cocom.2025.e01143","DOIUrl":"10.1016/j.cocom.2025.e01143","url":null,"abstract":"<div><div>Despite the importance and particularity of filled-skutterudites with two transition metals, this field remains open for further investigation and many materials of this family remain still unexplored. In this work, several physical properties of FeCo₄Sb₁₂ have been studied for the first time. We have studied the electronic, magnetic, elastic properties and we have analyzed the different types of bonds and weak interactions and we have underlined, for each property, its link with the others. The obtained value of the lattice parameter a₀ using GGA-PBEsol is very close to the experimental one. The elastic study showed that FeCo₄Sb₁₂ is mechanically stable and the directional analysis of Young's modulus showed that it is elastically anisotropic. The magnetic and electronic study using GGA + U + SOC shows that FeCo₄Sb₁₂ has a nearly half-metallic behavior with a weak correlation between the electrons of d-subshells of Fe and Co, which can be explained by their strong delocalization. The study of bonding and non-covalent interactions, using QTAIM and NCI analyses, confirms this delocalization and shows that there are only three types of bonds: Fe-Sb, Co-Sb and Sb-Sb. The NCI analysis shows the absence of weak attractive interactions (vdW-type) but a presence of strong and weak repulsive ones.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01143"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096491","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical exploration of multi-functional K2RbInX6 (X = Cl, Br) halide perovskites for optoelectronic and thermoelectric applications","authors":"Fozia Aslam ,&nbsp;Ammad Ul Islam ,&nbsp;Salamat Ullah Khan Niazi ,&nbsp;Afaf Khadr Alqorashi ,&nbsp;Gamil A.A.M. Al-Hazmi ,&nbsp;Mahvish Shaheen ,&nbsp;Sanam Saleem ,&nbsp;Syed Muhammad Kazim Abbas Naqvi","doi":"10.1016/j.cocom.2025.e01134","DOIUrl":"10.1016/j.cocom.2025.e01134","url":null,"abstract":"<div><div>Lead-free halide double perovskites (HDPs) have emerged as promising alternatives to toxic lead-based materials for energy conversion technologies. However, correlating their intrinsic optoelectronic and thermoelectric (TE) properties with structural stability remains a challenge. In this work, the structural, elastic, electronic, optical, and TE behavior of K₂RbInX₆ (X = Cl, Br) perovskites is systematically examined using first-principles calculations. The results confirm cubic symmetry and thermodynamic stability, with favorable tolerance factors and negative formation energy values. Importantly, the direct bandgap (E_g) nature (3.49 eV for Cl and 2.51 eV for Br) combined with strong UV–visible absorption and low reflectivity supports their applicability in photonic devices. The elastic moduli indicate moderate anisotropy and ductile mechanical behavior, while transport simulations reveal high Seebeck coefficients (S) and low thermal conductivities, contributing to significant ZT values of ∼0.77 at 150 K. These features suggest efficient phonon suppression and improved carrier transport. The insights into structure property relationships in K₂RbInX₆ provide a strategic framework for the rational design of multifunctional perovskite materials with enhanced performance in both optoelectronic and TE devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01134"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Roles of structural coordination and strain orientation in the phase stability of ferroelectric HfO2","authors":"Adedamola D. Aladese,&nbsp;Xiao Shen","doi":"10.1016/j.cocom.2025.e01161","DOIUrl":"10.1016/j.cocom.2025.e01161","url":null,"abstract":"<div><div>Phase stabilization continues to be a critical issue in hafnium oxide (HfO₂) due to the interdependence of various contributing factors. Using first-principles calculations, we analyze the effects of strain orientation and doping on stabilizing the ferroelectric phase. We found that the (111) orientation with a densely packed arrangement (8.8 Hf/nm²) yields lower transition stress (−59.09 to −50.16 meV/ų) and enhanced ferroelectric displacement at Y-doping of 2.08 % and oxygen vacancies of 1.04 %. Meanwhile, the (001) orientation requires higher stress or dopant levels for comparable stabilization. Analyses of bond lengths, atomic coordination, Bader charges, and crystallographic features further reveal that the improved stabilization originates from synergistic strain-dopant coupling, orientation-dependent crystallographic effects, and anisotropic dopant-lattice interactions. These findings provide atomistic insights into phase stability and provide design pathways for optimizing extrinsic factors in device applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01161"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of the structural stability, mechanical properties, and point defect behavior of U4N4O4","authors":"Junjie Zhu ,&nbsp;Jian Xiong ,&nbsp;Shuo Chen ,&nbsp;Yongxing Shang ,&nbsp;Xiaodie Zhao ,&nbsp;Bitao Xiong ,&nbsp;Xing’ao Li","doi":"10.1016/j.cocom.2025.e01145","DOIUrl":"10.1016/j.cocom.2025.e01145","url":null,"abstract":"<div><div>In this study, we employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and mechanical properties of the ternary uranium oxynitride U₄N₄O₄. Based on the fluorite-type (Fm-3 m) crystal structure, seven possible configurations were considered by systematically varying the N/O atomic arrangement. Both GGA and GGA+U methods were applied to assess energetic and dynamic stability, revealing that configuration e is the most stable structure. Phonon spectrum analysis confirms its dynamical stability. Electronic structure analysis shows that the U-5f orbitals dominate near the Fermi level, contributing to metallic conductivity, with notable <span><math><mi>p</mi></math></span>–<span><math><mi>f</mi></math></span> hybridization between U, N, and O atoms. Bader charge and valence charge density analyses reveal significant electron transfer from uranium to nitrogen and oxygen, indicating mixed ionic–covalent bonding. Elastic constants and moduli calculated under GGA+U demonstrate that U₄N₄O₄ exhibits high stiffness, ductility, and superior mechanical properties compared to UO₂, with performance metrics close to or exceeding those of UN₂. In addition, point defect calculations were performed to assess the formation energies of oxygen and nitrogen vacancies. The oxygen vacancy formation energy in U₄N₄O₄ was found to be 4.66 eV, which is lower than that in UO₂ (5.44 eV), indicating a slightly higher tendency for oxygen vacancy formation. In contrast, the nitrogen vacancy formation energy in U₄N₄O₄ was calculated as 1.94 eV, significantly higher than in UN₂ (0.35 eV), suggesting that the presence of oxygen suppresses nitrogen vacancy formation. These findings highlight U₄N₄O₄ as a promising candidate for corrosion-resistant nuclear fuel applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01145"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Full spin polarization and pure spin current produced in the metallic CuC6 photodetector","authors":"Aiwu Chen ,&nbsp;Xi Fu ,&nbsp;Guangyao Liang ,&nbsp;Wenhu Liao ,&nbsp;Liming Li","doi":"10.1016/j.cocom.2025.e01148","DOIUrl":"10.1016/j.cocom.2025.e01148","url":null,"abstract":"<div><div>This paper examines the linear and elliptical photogalvanic effects in the armchair and zigzag CuC₆ photodetectors with the CuC₆ monolayer being a planar and metallic two-dimensional material, and investigates the influences of point-defects and its potentials on the applications of optoelectronic and spintronic devices. The results demonstrated that due to the decreasing of symmetry from D_2H to C_2v or C_s for the CuC₆ monolayer because of the introducing of point defects, the armchair and zigzag CuC₆ photodetectors possess robust linear photogalvanic effect, and especially for the Cu-doping-C₁ case there can produce greatly high photocurrents with the largest values as 8 a₀²/photon and 46 a₀²/photon respectively, which are enough to be experimentally detected. Moreover, elliptical photogalvanic effect can further enhance the photocurrents based on the linear photogalvanic effect. More critically, 100 % full spin polarization and pure spin currents coexisted in all conditions, including pristine, vacancy and substitution doping cases, showing two CuC₆ photodetectors are highly superior spin current generating photoelectronic and spintronic devices, exhibiting extremely significant research values. In addition, two CuC₆ photodetectors at different point-defect situations indicate exceptional sensitivity on polarization detection. Therefore, by elucidating the interrelationship between structure symmetry, types of point defect and spin current generation, this paper broadens the scopes on the applications of this metallic CuC₆ monolayer in optoelectronics and spintronics.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01148"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}