Solid State Communications最新文献

英文中文

Modeling of donor/acceptor organic photodetector with C60 and B80 molecules and armchair graphene nanoribbon molecule

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-26 DOI: 10.1016/j.ssc.2024.115818

Majid Malek, Mohammad Danaie

Resonant tunneling diodes (RTDs) integrated with molecular materials have demonstrated significant potential as efficient and rapid organic photodetectors (OPDs). Understanding the charge transport mechanisms in RTD-based OPDs is crucial for optimizing device performance. This paper presents a comprehensive analysis of the charge transport mechanisms in RTD-based OPDs of which the operation is based on an intuitive 4-site model. We investigate the photocurrent (Iph), quantum efficiency (QE), and responsivity of OPDs using two acceptor molecules (C60 and B80 fullerenes) and one armchair graphene nanoribbon (AGNR) as the donor molecule. Additionally, we explore key factors that influence charge transport, including molecular structure, energy levels, and device architecture. Initially, the structures underwent optimization using the density functional theory (DFT) approach implemented in the Atomistix ToolKit (ATK) package. This allowed the extraction of the states and band gap energies of AGNR-σ-C60 and AGNR-σ-B80 molecules at zero voltage, followed by calculating the optical Hamiltonian to determine transmission. Subsequently, OPDs based on the optimized molecules were modeled and simulated using the non-equilibrium Green's function (NEGF) method in MATLAB software. The generated results were then used to derive the transmission and photocurrent curves of the devices. Simulation results indicate that utilizing fullerene B80 as the acceptor in AGNR-based donor/acceptor (D/A) OPDs enhances OPD parameters such as photocurrent, QE, and responsivity, thereby offering a promising avenue for future research. Furthermore, the device exhibits significant negative differential resistance (NDR). The insights gained from this study will provide a deeper understanding of the fundamental principles governing charge transport in RTD-based OPDs of which the operation is based on an intuitive 4-site model and will inform future design strategies.

{"title":"Modeling of donor/acceptor organic photodetector with C60 and B80 molecules and armchair graphene nanoribbon molecule","authors":"Majid Malek, Mohammad Danaie","doi":"10.1016/j.ssc.2024.115818","DOIUrl":"10.1016/j.ssc.2024.115818","url":null,"abstract":"<div><div>Resonant tunneling diodes (RTDs) integrated with molecular materials have demonstrated significant potential as efficient and rapid organic photodetectors (OPDs). Understanding the charge transport mechanisms in RTD-based OPDs is crucial for optimizing device performance. This paper presents a comprehensive analysis of the charge transport mechanisms in RTD-based OPDs of which the operation is based on an intuitive 4-site model. We investigate the photocurrent (Iph), quantum efficiency (QE), and responsivity of OPDs using two acceptor molecules (C60 and B80 fullerenes) and one armchair graphene nanoribbon (AGNR) as the donor molecule. Additionally, we explore key factors that influence charge transport, including molecular structure, energy levels, and device architecture. Initially, the structures underwent optimization using the density functional theory (DFT) approach implemented in the Atomistix ToolKit (ATK) package. This allowed the extraction of the states and band gap energies of AGNR-σ-C60 and AGNR-σ-B80 molecules at zero voltage, followed by calculating the optical Hamiltonian to determine transmission. Subsequently, OPDs based on the optimized molecules were modeled and simulated using the non-equilibrium Green's function (NEGF) method in MATLAB software. The generated results were then used to derive the transmission and photocurrent curves of the devices. Simulation results indicate that utilizing fullerene B80 as the acceptor in AGNR-based donor/acceptor (D/A) OPDs enhances OPD parameters such as photocurrent, QE, and responsivity, thereby offering a promising avenue for future research. Furthermore, the device exhibits significant negative differential resistance (NDR). The insights gained from this study will provide a deeper understanding of the fundamental principles governing charge transport in RTD-based OPDs of which the operation is based on an intuitive 4-site model and will inform future design strategies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115818"},"PeriodicalIF":2.1,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

On the possibility of decomposition of integral spectra represented by a superposition of Gaussian, lorentz and pseudo-Voigt profiles

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-26 DOI: 10.1016/j.ssc.2024.115806

S.P. Kramynin

The main objective of the work is to determine the minimum distance between the maxima of the elementary components, at which these peaks can be isolated from the integral spectrum by analyzing the identifier based on a combination of the first and second derivatives of the experimental data. The indicated dependencies were studied at various ratios of FWHM and intensities of the integral spectrum components. Following dependences of the distance Δλ at which two elementary components (ECs) are still distinguishable from the integral spectrum on the ratio of FWHMs Δλ = f(H₁/H₂) and on the intensity ratio Δλ = f(B₁/B₂) were obtained. The functions of Gauss, Lorentz and pseudo-Voigt with different contributions of the Lorentz and Gaussian components were studied as profiles representing the ECs. It was found that two Lorentzian profiles are distinguished from the integral spectrum at a distance between the maxima that is several times (3.55–4.36) smaller than one for a pair of Gaussian profiles. It is shown that with a slight increase in the contribution of the Lorentz component to the pseudo-Voigt function (up to 28 % in the case of the dependence Δλ = f(H₁/H₂) and 16 % in the case of Δλ = f(B₁/B₂)), a significant change in the form of these dependencies occurs, and a decrease in the values of Δλ, i.e. the distance at which two peaks, represented by the pseudo-Voigt functions, can be distinguished from the integral curve. The Discussion section provides an explanation of the practical application of the obtained data. It should be noted that the presented dependencies of Δλ = f(H₁/H₂) and Δλ = f(B₁/B₂) for two Gaussian, Lorentzian and pseudo-Voigt profiles with different contributions of the Lorentzian and Gaussian components were obtained for the first time.

{"title":"On the possibility of decomposition of integral spectra represented by a superposition of Gaussian, lorentz and pseudo-Voigt profiles","authors":"S.P. Kramynin","doi":"10.1016/j.ssc.2024.115806","DOIUrl":"10.1016/j.ssc.2024.115806","url":null,"abstract":"<div><div>The main objective of the work is to determine the minimum distance between the maxima of the elementary components, at which these peaks can be isolated from the integral spectrum by analyzing the identifier based on a combination of the first and second derivatives of the experimental data. The indicated dependencies were studied at various ratios of FWHM and intensities of the integral spectrum components. Following dependences of the distance Δλ at which two elementary components (ECs) are still distinguishable from the integral spectrum on the ratio of FWHMs Δλ = f(H<sub>1</sub>/H<sub>2</sub>) and on the intensity ratio Δλ = f(B<sub>1</sub>/B<sub>2</sub>) were obtained. The functions of Gauss, Lorentz and pseudo-Voigt with different contributions of the Lorentz and Gaussian components were studied as profiles representing the ECs. It was found that two Lorentzian profiles are distinguished from the integral spectrum at a distance between the maxima that is several times (3.55–4.36) smaller than one for a pair of Gaussian profiles. It is shown that with a slight increase in the contribution of the Lorentz component to the pseudo-Voigt function (up to 28 % in the case of the dependence Δλ = f(H<sub>1</sub>/H<sub>2</sub>) and 16 % in the case of Δλ = f(B<sub>1</sub>/B<sub>2</sub>)), a significant change in the form of these dependencies occurs, and a decrease in the values of Δλ, i.e. the distance at which two peaks, represented by the pseudo-Voigt functions, can be distinguished from the integral curve. The <em>Discussion</em> section provides an explanation of the practical application of the obtained data. It should be noted that the presented dependencies of Δλ = f(H<sub>1</sub>/H<sub>2</sub>) and Δλ = f(B<sub>1</sub>/B<sub>2</sub>) for two Gaussian, Lorentzian and pseudo-Voigt profiles with different contributions of the Lorentzian and Gaussian components were obtained for the first time.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115806"},"PeriodicalIF":2.1,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Iron thin film assisted 3C-SiC nanowire growth by CVD at lower temperatures

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-26 DOI: 10.1016/j.ssc.2024.115816

Deepika K.N., C. Jacob

Cubic silicon carbide (β-SiC) nanowires have been synthesized on Si (100) substrates at 1100 °C by using hexachlorodisilane (HCDS) and propane as the source materials. An evaporated iron film served as the catalyst and the growth was done in a horizontal hot-wall atmospheric pressure chemical vapor deposition system (APCVD). The as-deposited Fe film and the as-grown SiC nanowires were characterized by field emission scanning electron microscopy, X-ray diffraction, transmission electron microscopy and micro-Raman spectroscopy. The results show the formation of randomly oriented single crystalline SiC nanowires with diameters ranging between 17 and 19 nm and confirm the low-temperature growth of nanowires. The lowering of the growth temperature as a consequence of the lowering of the melting point of iron is discussed based on the melting point depression in nanosolids. The dependence of growth rate on the concentration of Si is also demonstrated.

引用次数: 0

Complex temperature-dependent electrical and magneto-transport properties in layered semiconductor Nb2SiTe4 crystals

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-25 DOI: 10.1016/j.ssc.2024.115817

Yu Liu , Yong Zhang , Cheng-Hao Yin , Ming-Hui Gao , Yang-Yang Lv , Jian Zhou , Shu-Hua Yao , Y.B. Chen

The compound Nb₂SiTe₄ is a newly discovered layered narrow-band-gap semiconductor material that shows large infrared-electromagnetic-wave response and high carrier mobility. Here, we grew Nb₂SiTe₄ crystals using the chemical-vapor-transport method and systematically investigated its electrical and magneto-transport properties. Nb₂SiTe₄ exhibits the semiconductor behavior. More detailed analyses indicate that: at high temperatures (T > 30 K), the logarithmic resistivity of Nb₂SiTe₄ shows a T⁻¹ dependence, inferring the thermal activation behavior; at middle temperature range (12K < T < 30 K), it changes to a T^−1/3 dependence, being consistent with two-dimensional variable-range-hopping mechanism; finally, at low temperature range (T < 7 K), the electron-electron interaction is the major factor to the resistance of Nb₂SiTe₄. Simultaneously, magneto-resistance demonstrates a temperature-induced transition from weak antilocalization to weak localization at about 7 K, which is in line with evolution of the temperature-dependent resistivity. Analysis of temperature-dependent phase coherence length L_φ by the Nyquist dephasing model infers that electron-electron interaction results in the de-phasing of electron wave at low temperature. We qualitatively explain the evolution of electrical and magneto-transport properties based on the thermally-excited carrier concentrations at different temperatures and corresponding screened Coulomb interaction. This work enriches the understanding of transport properties of layered semiconductor compounds similar to Nb₂SiTe₄.

{"title":"Complex temperature-dependent electrical and magneto-transport properties in layered semiconductor Nb2SiTe4 crystals","authors":"Yu Liu , Yong Zhang , Cheng-Hao Yin , Ming-Hui Gao , Yang-Yang Lv , Jian Zhou , Shu-Hua Yao , Y.B. Chen","doi":"10.1016/j.ssc.2024.115817","DOIUrl":"10.1016/j.ssc.2024.115817","url":null,"abstract":"<div><div>The compound Nb<sub>2</sub>SiTe<sub>4</sub> is a newly discovered layered narrow-band-gap semiconductor material that shows large infrared-electromagnetic-wave response and high carrier mobility. Here, we grew Nb<sub>2</sub>SiTe<sub>4</sub> crystals using the chemical-vapor-transport method and systematically investigated its electrical and magneto-transport properties. Nb<sub>2</sub>SiTe<sub>4</sub> exhibits the semiconductor behavior. More detailed analyses indicate that: at high temperatures (<em>T</em> > 30 K), the logarithmic resistivity of Nb<sub>2</sub>SiTe<sub>4</sub> shows a <em>T</em><sup>−1</sup> dependence, inferring the thermal activation behavior; at middle temperature range (12K < T < 30 K), it changes to a <em>T</em><sup>−1/3</sup> dependence, being consistent with two-dimensional variable-range-hopping mechanism; finally, at low temperature range (T < 7 K), the electron-electron interaction is the major factor to the resistance of Nb<sub>2</sub>SiTe<sub>4</sub>. Simultaneously, magneto-resistance demonstrates a temperature-induced transition from weak antilocalization to weak localization at about 7 K, which is in line with evolution of the temperature-dependent resistivity. Analysis of temperature-dependent phase coherence length <em>L</em><sub><em>φ</em></sub> by the Nyquist dephasing model infers that electron-electron interaction results in the de-phasing of electron wave at low temperature. We qualitatively explain the evolution of electrical and magneto-transport properties based on the thermally-excited carrier concentrations at different temperatures and corresponding screened Coulomb interaction. This work enriches the understanding of transport properties of layered semiconductor compounds similar to Nb<sub>2</sub>SiTe<sub>4</sub>.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115817"},"PeriodicalIF":2.1,"publicationDate":"2024-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Optical rectification and effective equivalence between the asymmetric multiple quantum well and electric field potentials for fixed total length GaAs/AlGaAs systems

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-24 DOI: 10.1016/j.ssc.2024.115813

M. Solaimani , Shi-Hai Dong

In this study, we theoretically investigate the electron subband energy levels, corresponding wave functions, number of bound states, and optical rectification coefficient (ORC) of one-dimensional GaAs/AlGaAs asymmetric multiple quantum wells. We consider two scenarios: systems with a fixed total length and systems with a variable total length. Our analysis reveals an effective equivalence between the influence of these asymmetric multi-quantum well structures and that of external electric fields on the wave functions. We also examine wave function engineering by adjusting parameters such as the number of wells and the composition factor. The findings indicate that both variable-length and fixed-length systems produce comparable ORC amplitudes. Therefore, we suggest that fixed-length systems are preferable, as they allow for smaller optical device dimensions.

引用次数: 0

Signatures of topology in generic transport measurements for Rarita–Schwinger–Weyl semimetals

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-24 DOI: 10.1016/j.ssc.2024.115799

Ipsita Mandal , Shreya Saha , Rahul Ghosh

We investigate how the signatures of the topological properties of the bandstructures for nodal-point semimetals are embedded in the response coefficients, arising in two distinct experimental set-ups, by taking the Rarita–Schwinger–Weyl (RSW) semimetal as an example. The first scenario involves the computation of third-rank tensors representing second-order response coefficients, relating the charge/thermal current densities to the combined effects of the gradient of the chemical potential and an external electric field/temperature gradient. On the premises that internode scatterings can be ignored, the relaxation-time approximation leads to a quantized value for the nonvanishing components of each of these nonlinear response tensors, characterizing a single untilted RSW node. Furthermore, the final expressions turn out to be insensitive to the specific values of the chemical potential and the temperature. The second scenario involves computing the magnetoelectric conductivity under the action of collinear electric (

E

) and magnetic (

B

) fields, representing a planar Hall set-up. In particular, our focus is in bringing out the dependence of the linear-in-

| B |

parts of the conductivity tensor on the intrinsic topological properties of the bandstructure, which are nonvanishing only in the presence of a nonzero tilt in the energy spectrum.

{"title":"Signatures of topology in generic transport measurements for Rarita–Schwinger–Weyl semimetals","authors":"Ipsita Mandal , Shreya Saha , Rahul Ghosh","doi":"10.1016/j.ssc.2024.115799","DOIUrl":"10.1016/j.ssc.2024.115799","url":null,"abstract":"<div><div>We investigate how the signatures of the topological properties of the bandstructures for nodal-point semimetals are embedded in the response coefficients, arising in two distinct experimental set-ups, by taking the Rarita–Schwinger–Weyl (RSW) semimetal as an example. The first scenario involves the computation of third-rank tensors representing second-order response coefficients, relating the charge/thermal current densities to the combined effects of the gradient of the chemical potential and an external electric field/temperature gradient. On the premises that internode scatterings can be ignored, the relaxation-time approximation leads to a quantized value for the nonvanishing components of each of these nonlinear response tensors, characterizing a single untilted RSW node. Furthermore, the final expressions turn out to be insensitive to the specific values of the chemical potential and the temperature. The second scenario involves computing the magnetoelectric conductivity under the action of collinear electric (<span><math><mi>E</mi></math></span>) and magnetic (<span><math><mi>B</mi></math></span>) fields, representing a planar Hall set-up. In particular, our focus is in bringing out the dependence of the linear-in-<span><math><mrow><mo>|</mo><mi>B</mi><mo>|</mo></mrow></math></span> parts of the conductivity tensor on the intrinsic topological properties of the bandstructure, which are nonvanishing only in the presence of a nonzero tilt in the energy spectrum.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115799"},"PeriodicalIF":2.1,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 on doping modification of 4H-SiC and its effect on molecular adsorption of SiC2

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-20 DOI: 10.1016/j.ssc.2024.115811

Hongyu Ma , Ning Gu

SiC₂ molecules are one of the primary gas-phase components during the Physical vapor transport (PVT) growth of 4H-SiC single crystals [1]. At present, SiC crystals are mainly divided into three types: intrinsic, N-doped and Al-doped. This paper constructs intrinsic, N-doped, and Al-doped systems of 4H-SiC, using the (000–1) plane as the adsorption surface. Through Density functional theory (DFT) methods, the adsorption energy was calculated, revealing that the adsorption is chemical in nature, with the aluminum-doped system being the most stable. The bonding information obtained, including the covalency and bond lengths, indicates that SiC₂ molecules primarily form C-C covalent bonds with the silicon carbide surface, playing a major role in adsorption stability. Additionally, charge transfer between SiC₂ molecules and the silicon carbide system indicates the presence of electrostatic interactions, which play a secondary role in adsorption stability.

引用次数: 0

Investigation of the physical and superconductivity properties of Ni3AC (A: Mg, Zn and Cd)

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-20 DOI: 10.1016/j.ssc.2024.115802

T. Zafer , F. Kurtuluş , R. Salimov , E. Karaca

This study investigates the electronic and superconducting properties of Ni

_{3}

AC (A: Mg, Zn, and Cd) antiperovskites through first-principles computational methods. Importantly, Ni

_{3}

MgC has been identified as a superconductor with a transition temperature (T

_{c}

) of 8.644 K, while Ni

_{3}

ZnC and Ni

_{3}

CdC exhibit T

_{c}

values of 2.172 K and 3.861 K, respectively, in remarkable agreement with experimental. The electron–phonon interaction strength in these materials suggests medium-coupling superconductivity. This study provides significant insights into the mechanisms driving superconductivity in metal-carbide antiperovskites, identifying opportunities for their use in advanced technologies.

{"title":"Investigation of the physical and superconductivity properties of Ni3AC (A: Mg, Zn and Cd)","authors":"T. Zafer , F. Kurtuluş , R. Salimov , E. Karaca","doi":"10.1016/j.ssc.2024.115802","DOIUrl":"10.1016/j.ssc.2024.115802","url":null,"abstract":"<div><div>This study investigates the electronic and superconducting properties of Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>AC (A: Mg, Zn, and Cd) antiperovskites through first-principles computational methods. Importantly, Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>MgC has been identified as a superconductor with a transition temperature (T<span><math><msub><mrow></mrow><mrow><mi>c</mi></mrow></msub></math></span>) of 8.644 K, while Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>ZnC and Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>CdC exhibit T<span><math><msub><mrow></mrow><mrow><mi>c</mi></mrow></msub></math></span> values of 2.172 K and 3.861 K, respectively, in remarkable agreement with experimental. The electron–phonon interaction strength in these materials suggests medium-coupling superconductivity. This study provides significant insights into the mechanisms driving superconductivity in metal-carbide antiperovskites, identifying opportunities for their use in advanced technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115802"},"PeriodicalIF":2.1,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Photocatalytic performance of starch-supported cobalt-doped WO3 nanoparticles for sunlight driven catalytic removal of Rhodamine- B and crystal violet dye

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-19 DOI: 10.1016/j.ssc.2024.115808

Manjula Tiwari , G.C. Joshi

In this work, Cobalt-doped WO₃ (Co-doped WO₃) samples were prepared by co-precipitation method with starch assistance by adjusting the concentration of dopant. The optical, chemical, structural, and photocatalytic activity of prepared samples were analyzed with different dopant concentrations. X-ray diffraction (XRD) technique was utilized to study the structural behavior of synthesized samples. The morphology of the samples was revealed by FESEM images. Raman and FTIR spectral analysis further confirmed the structural aspects. With an increase in dopant concentration, it has been found that bandgap energy falls up to 2.62 eV while Urbach energy rises to 378 meV for 10 wt% Co-WO₃. The dye degradation using photocatalysis with the help of prepared samples has been assessed in the presence of sunlight with H₂O₂. The maximum photocatalytic activity was discovered for 10 wt% Co-WO₃ which degraded almost 98 % of RhB in 120 min and 96 % of CV in 105 min. The enhanced photocatalytic activity of 10 wt% Co-WO₃ NPs demonstrates its potential use in the treatment of wastewater.

{"title":"Photocatalytic performance of starch-supported cobalt-doped WO3 nanoparticles for sunlight driven catalytic removal of Rhodamine- B and crystal violet dye","authors":"Manjula Tiwari , G.C. Joshi","doi":"10.1016/j.ssc.2024.115808","DOIUrl":"10.1016/j.ssc.2024.115808","url":null,"abstract":"<div><div>In this work, Cobalt-doped WO<sub>3</sub> (Co-doped WO<sub>3</sub>) samples were prepared by co-precipitation method with starch assistance by adjusting the concentration of dopant. The optical, chemical, structural, and photocatalytic activity of prepared samples were analyzed with different dopant concentrations. X-ray diffraction (XRD) technique was utilized to study the structural behavior of synthesized samples. The morphology of the samples was revealed by FESEM images. Raman and FTIR spectral analysis further confirmed the structural aspects. With an increase in dopant concentration, it has been found that bandgap energy falls up to 2.62 eV while Urbach energy rises to 378 meV for 10 wt% Co-WO<sub>3</sub>. The dye degradation using photocatalysis with the help of prepared samples has been assessed in the presence of sunlight with H<sub>2</sub>O<sub>2</sub>. The maximum photocatalytic activity was discovered for 10 wt% Co-WO<sub>3</sub> which degraded almost 98 % of RhB in 120 min and 96 % of CV in 105 min. The enhanced photocatalytic activity of 10 wt% Co-WO<sub>3</sub> NPs demonstrates its potential use in the treatment of wastewater.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115808"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129126","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Investigating the multifaceted properties of K and Rb-based halide double perovskites via density functional theory

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-19 DOI: 10.1016/j.ssc.2024.115809

Kailash Rangar , Kamal Nayan Sharma , Kishor Kumar , Amit Soni , Jagrati Sahariya

We present structural, electronic, optical, and thermoelectric properties of A₂TlSbX₆ (A = K, Rb; X = Cl, Br) compounds using density functional theory. The calculated electronic structure demonstrates a direct band gap within 1.82–2.76 eV energy range for A₂TlSbX₆ compounds. The optical characteristics of A₂TlSbX₆, including dielectric function, absorption coefficient, refractive index, and reflectivity spectra, indicate their strong light absorption abilities. We have also assessed the thermoelectric performance of these double perovskites, by investigating Seebeck coefficient, electrical conductivity, power factor and specific heat. These perovskites exhibit outstanding thermoelectric performance, attributed to their elevated Seebeck coefficient, electrical conductivity and power factor. At room temperature, Rb₂TlSbBr₆ exhibits the highest Seebeck coefficient, reaching 254 μV/K, while Rb₂TlSbCl₆ achieves the maximum power factor, recorded as 1.55 × 10¹⁰ W/ms·K². Our study reveals that changing the alkali atom at their 'A' site in A₂TlSbX₆ (A = K, Rb; X = Cl, Br) results in only minor variations in the properties studied. However, significant changes are observed when the halide at the 'X' site is substituted. Specifically, replacing Cl with Br in A₂TlSbX₆ perovskites leads to an increased lattice constant, a decreased band gap, and a shift in the absorption spectra towards low energy regions in the infrared spectrum. The appropriate energy band gaps, excellent light absorption capabilities, and outstanding thermoelectric properties render these materials highly potential candidate for optoelectronic and thermoelectric applications in future.

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