Solid State Communications最新文献

英文中文

Unveiling of the theoretical structure and improved magneto-optical properties of Ni0.6Cd0.4FeAl0.5Cr0.5O4 at two annealing temperature for various devices

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

Solid State Communications

Pub Date : 2025-03-19 DOI: 10.1016/j.ssc.2025.115931

Jabeur Khelifi , Fakher Hcini , Latifa Ben Ammar , M. Nasri , Kamel Khirouni , E.K. Hlil

In this research, we have focused to examine en detail how sintering temperature affected the structural and magneto-optical behavior of spinel ferrites Ni_0.6Cd_0.4FeAl_0.5Cr_0.5O₄ elaborated by sol-gel process and sintered at two distinct temperatures (950 °C and 850 °C). X-ray diffraction were used to do the structural study of our compounds, allowing for the calculation of several parameters such as the lattice parameter and crystallite size. To evaluate the precision of the cation distribution, these findings were compared with theoretical values. Besides, an obvious connection involving the calcination temperature, and the unit cell parameters was discovered. Various magnetic parameters such as the saturation magnetization (M_S), coercivity (H_C), the anisotropy constant (K) and squareness ratio (SQ) was determined from hysteresis cycle. Indeed, the dM/dH versus applied field (switching field distribution curves) was plotted and the dM/dH data present a sharp increase in the small field. The fascinating optoelectronic uses of our ferrites materials were emphasized by further examination of the refractive index, penetration depth, extinction coefficients, optical conductivity, and optical dielectric constants. The obtained bandgap values make our samples promising candidates for visible light absorption. This suggests that Al and Cr substituting provide a chance to increase the Nd-Cd system's spectrum of solar absorption.

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引用次数: 0

A comprehensive theoretical analysis of Cs2KGaX6 (X = Cl, Br, I): For green energy solutions

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

Solid State Communications

Pub Date : 2025-03-19 DOI: 10.1016/j.ssc.2025.115929

Nirdesh Kumar Singh , Anuj Kumar , Sarvendra Kumar , Vivek Kumar Nautiyal , Rajesh Kumar , Aman Kumar , Nazia Iram

Researchers have identified double perovskites as promising materials for thermoelectric and optoelectronic technologies, owing to their versatility in energy-related applications. This research is mostly about the compounds Cs₂KGaX₆ [X = Cl, Br, I]. It uses advanced computer programs called Wien2K and BoltzTraP to investigate their structure, electronic, optical, and thermoelectric properties. Structural analysis confirms the stability of these compounds through energy versus volume curve evaluations. The calculated band gaps for Cs₂KGaCl₆, Cs₂KGaBr₆, and Cs₂KGaI₆ are 4.938 eV, 3.449 eV, and 2.924 eV, respectively. These values indicate that the materials can absorb light in both the visible and ultraviolet regions. The study of optical properties shows that Cs₂KGaX₆ [X = Cl, Br, I] has strong light absorption, high electrical conductivity, interesting dielectric constants, optical reflectivity, and interesting refractive indices. These properties make it a great choice for photovoltaic uses. We meticulously evaluated the transport properties, including the Seebeck coefficient, as well as the thermal and electrical conductivities. The results highlight the strong potential of these materials for thermoelectric generators. The Cs₂KGaX₆ [X = Cl, Br, I] compounds demonstrate exceptional properties, solidifying their viability as sustainable energy materials, particularly for photovoltaic and thermoelectric applications.

{"title":"A comprehensive theoretical analysis of Cs2KGaX6 (X = Cl, Br, I): For green energy solutions","authors":"Nirdesh Kumar Singh , Anuj Kumar , Sarvendra Kumar , Vivek Kumar Nautiyal , Rajesh Kumar , Aman Kumar , Nazia Iram","doi":"10.1016/j.ssc.2025.115929","DOIUrl":"10.1016/j.ssc.2025.115929","url":null,"abstract":"<div><div>Researchers have identified double perovskites as promising materials for thermoelectric and optoelectronic technologies, owing to their versatility in energy-related applications. This research is mostly about the compounds Cs<sub>2</sub>KGaX<sub>6</sub> [X = Cl, Br, I]. It uses advanced computer programs called Wien2K and BoltzTraP to investigate their structure, electronic, optical, and thermoelectric properties. Structural analysis confirms the stability of these compounds through energy versus volume curve evaluations. The calculated band gaps for Cs<sub>2</sub>KGaCl<sub>6</sub>, Cs<sub>2</sub>KGaBr<sub>6</sub>, and Cs<sub>2</sub>KGaI<sub>6</sub> are 4.938 eV, 3.449 eV, and 2.924 eV, respectively. These values indicate that the materials can absorb light in both the visible and ultraviolet regions. The study of optical properties shows that Cs<sub>2</sub>KGaX<sub>6</sub> [X = Cl, Br, I] has strong light absorption, high electrical conductivity, interesting dielectric constants, optical reflectivity, and interesting refractive indices. These properties make it a great choice for photovoltaic uses. We meticulously evaluated the transport properties, including the Seebeck coefficient, as well as the thermal and electrical conductivities. The results highlight the strong potential of these materials for thermoelectric generators. The Cs<sub>2</sub>KGaX<sub>6</sub> [X = Cl, Br, I] compounds demonstrate exceptional properties, solidifying their viability as sustainable energy materials, particularly for photovoltaic and thermoelectric applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115929"},"PeriodicalIF":2.1,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705511","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

Tunable analog and nearly digital responses in hole-doped LiNbO2 memristors

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

Solid State Communications

Pub Date : 2025-03-17 DOI: 10.1016/j.ssc.2025.115911

L. Craco , S.S. Carara , A.S. de Arruda , P.H.Z. de Arruda , S. Leoni

We present a computational study based on density functional plus dynamical mean-field theory, unveiling the electronic structure reconstruction of delithiated LiNbO

_{2}

bulk crystal. Our results yield a consistent picture for the correlated electronic state of Li

_{x}

NbO

_{2}

and point at the importance of Mottness and Landau-Fermi liquidness to the current–voltage characteristic of digital-Mott and analog memristors circuitry for future neuromorphic computing.

引用次数: 0

Study of electrical properties of the semiconductor N-benzyl-N'-(5-methyl-1H-pyrazol-3-yl) propanimidamide

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

Solid State Communications

Pub Date : 2025-03-17 DOI: 10.1016/j.ssc.2025.115930

Sonia Louiz , Houcine Labiadh , Raoudha Abderrahim , Riadh Marzouki , Abdelhak Othmani

This article focuses mainly on the recent advances in the study of the interesting electronic powers of the N-benzyl-N'-(5-methyl-1H-pyrazol-3-yl) propanimidamide. The selected amidine has been previously synthesized, and characterized in a previous publication. We present in this research to study the electrical properties of the crystal. In this context, we studied the electrical properties (impedance, modulus, and DC conductivity) of the material as a function of both frequency and temperature factors. The obtained results showed that the synthesized amidine is a good short-range proton semiconductor material. The appearance of the reported semiconductor behavior is linked to the activation of the Small Polaron Hopping conduction process via an energy of Ea = 0.788 eV. In this case, we can recognize that the transport properties in the studied system are thermally activated. Impedance measurements approve the important contribution of the conductive grains and the resistive grain boundary zones on the electrical transport properties of the material. Then, the M″ and Z″ spectra evidence the existence of electrical relaxation phenomena in the studied sample. In the same context, the modulus representation showed the absence of the electrode contribution to the transport properties at low frequencies. The deduced activation energies from the DC conductivity and the imaginary parts of the impedance and modulus representations are deffirent that confirms that the transport and the relaxation phenomena are related to dissimilar origins.

{"title":"Study of electrical properties of the semiconductor N-benzyl-N'-(5-methyl-1H-pyrazol-3-yl) propanimidamide","authors":"Sonia Louiz , Houcine Labiadh , Raoudha Abderrahim , Riadh Marzouki , Abdelhak Othmani","doi":"10.1016/j.ssc.2025.115930","DOIUrl":"10.1016/j.ssc.2025.115930","url":null,"abstract":"<div><div>This article focuses mainly on the recent advances in the study of the interesting electronic powers of the N-benzyl-N'-(5-methyl-1H-pyrazol-3-yl) propanimidamide. The selected amidine has been previously synthesized, and characterized in a previous publication. We present in this research to study the electrical properties of the crystal. In this context, we studied the electrical properties (impedance, modulus, and DC conductivity) of the material as a function of both frequency and temperature factors. The obtained results showed that the synthesized amidine is a good short-range proton semiconductor material. The appearance of the reported semiconductor behavior is linked to the activation of the Small Polaron Hopping conduction process via an energy of Ea = 0.788 eV. In this case, we can recognize that the transport properties in the studied system are thermally activated. Impedance measurements approve the important contribution of the conductive grains and the resistive grain boundary zones on the electrical transport properties of the material. Then, the M″ and Z″ spectra evidence the existence of electrical relaxation phenomena in the studied sample. In the same context, the modulus representation showed the absence of the electrode contribution to the transport properties at low frequencies. The deduced activation energies from the DC conductivity and the imaginary parts of the impedance and modulus representations are deffirent that confirms that the transport and the relaxation phenomena are related to dissimilar origins.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115930"},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685486","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

Borophene sheets as potential candidates for the detection and removal of harmful gas molecules

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

Solid State Communications

Pub Date : 2025-03-14 DOI: 10.1016/j.ssc.2025.115905

Isabel M. Arias-Camacho, Nevill Gonzalez Szwacki

The synthesis of graphene marked the beginning of a new era for two-dimensional materials, celebrated for their exceptional properties and wide-ranging applications. Among the emerging mono-elemental Xenes family, borophene – composed entirely of boron atoms – stands out due to its exotic bonding states, which give rise to diverse polymorphs and versatile applications. This study focuses on three distinct borophene structures: the buckled hexagonal, the

α

-sheet, and the honeycomb-like forms, each characterized by unique boron densities. Their potential for detecting and capturing five harmful gas molecules (CO, CO

_{2}

, NO, NO

_{2}

, and NH

_{3}

) is thoroughly assessed. The novelty of this work lies in analyzing the interactions between these gases and the well-known

α

-sheet and honeycomb-like borophene, while using the buckled form as a reference. The results indicate that borophene holds significant promise for applications in hazardous gas sensing and removal.

{"title":"Borophene sheets as potential candidates for the detection and removal of harmful gas molecules","authors":"Isabel M. Arias-Camacho, Nevill Gonzalez Szwacki","doi":"10.1016/j.ssc.2025.115905","DOIUrl":"10.1016/j.ssc.2025.115905","url":null,"abstract":"<div><div>The synthesis of graphene marked the beginning of a new era for two-dimensional materials, celebrated for their exceptional properties and wide-ranging applications. Among the emerging mono-elemental Xenes family, borophene – composed entirely of boron atoms – stands out due to its exotic bonding states, which give rise to diverse polymorphs and versatile applications. This study focuses on three distinct borophene structures: the buckled hexagonal, the <span><math><mi>α</mi></math></span>-sheet, and the honeycomb-like forms, each characterized by unique boron densities. Their potential for detecting and capturing five harmful gas molecules (CO, CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, NO, NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and NH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>) is thoroughly assessed. The novelty of this work lies in analyzing the interactions between these gases and the well-known <span><math><mi>α</mi></math></span>-sheet and honeycomb-like borophene, while using the buckled form as a reference. The results indicate that borophene holds significant promise for applications in hazardous gas sensing and removal.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115905"},"PeriodicalIF":2.1,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685488","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

Thermoelectric transport in Weyl semiconductor tellurium: The role of Weyl fermions

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

Solid State Communications

Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115922

Xiaobing Luo , Peng Chen , Hong Wu , Xuming Wu , Dan Qin , Guangqian Ding

Connecting topological quantum states and thermoelectric transport offers new promise in improving the thermoelectric performance, narrow band gap semiconductor hosting Dirac/Weyl points (DPs/WPs) around the Fermi level are promising candidates for this prospect. In this work, we investigate the thermoelectric properties of Weyl semiconductor tellurium using density functional theory combined with Boltzmann transport theory. An indirect band gap without spin orbital coupling (SOC) is 0.31 eV, while it shifts down to a direct 0.14 eV after involving SOC. Due to the lack of space inversion symmetry in tellurium, spin orbital coupling (SOC) enables band splitting and crossing, resulting in the formation of WPs. We find that the existence of WP fermions should be a likely contributor to higher Seebeck coefficient. The peak p-type S²σ/τ under SOC arises near the WP in cooperation with the extrema of the lower valence band. The p-type zT_e under SOC is higher than that without SOC within the energy section where the WPs exist. When breaking the WPs in a reformed tellurium, the p-type thermoelectric coefficients exhibit slight decrease, which in turn indicates the benefit of WP fermions in thermoelectric performance. Our calculations help to understand the role of WP fermions in thermoelectric transport properties.

{"title":"Thermoelectric transport in Weyl semiconductor tellurium: The role of Weyl fermions","authors":"Xiaobing Luo , Peng Chen , Hong Wu , Xuming Wu , Dan Qin , Guangqian Ding","doi":"10.1016/j.ssc.2025.115922","DOIUrl":"10.1016/j.ssc.2025.115922","url":null,"abstract":"<div><div>Connecting topological quantum states and thermoelectric transport offers new promise in improving the thermoelectric performance, narrow band gap semiconductor hosting Dirac/Weyl points (DPs/WPs) around the Fermi level are promising candidates for this prospect. In this work, we investigate the thermoelectric properties of Weyl semiconductor tellurium using density functional theory combined with Boltzmann transport theory. An indirect band gap without spin orbital coupling (SOC) is 0.31 eV, while it shifts down to a direct 0.14 eV after involving SOC. Due to the lack of space inversion symmetry in tellurium, spin orbital coupling (SOC) enables band splitting and crossing, resulting in the formation of WPs. We find that the existence of WP fermions should be a likely contributor to higher Seebeck coefficient. The peak <em>p</em>-type <em>S</em><sup>2</sup><em>σ</em>/<em>τ</em> under SOC arises near the WP in cooperation with the extrema of the lower valence band. The <em>p</em>-type <em>zT</em><sub><em>e</em></sub> under SOC is higher than that without SOC within the energy section where the WPs exist. When breaking the WPs in a reformed tellurium, the <em>p</em>-type thermoelectric coefficients exhibit slight decrease, which in turn indicates the benefit of WP fermions in thermoelectric performance. Our calculations help to understand the role of WP fermions in thermoelectric transport properties.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115922"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627906","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

Magnetic reentrance and blocking temperature behavior in trilayer kagome nanostructures: Monte Carlo study

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

Solid State Communications

Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115920

Z. Fadil , Chaitany Jayprakash Raorane , R. El Fdil , Seong Cheol Kim , Abdulrahman A. Alsayyari , Khaled H. Mahmoud

This study explores the magnetic properties of trilayer Kagome nanostructures, a largely unexamined class of materials with promising applications in spintronics, quantum computing, and nanoscale memory devices. Using Monte Carlo simulations, we investigate the intricate interplay between reentrant magnetic behavior, blocking temperature dependence, and phase transitions, providing new insights into the stability of ordered states under varying exchange coupling and external magnetic fields. Unlike previous studies that primarily focused on monolayer and bilayer systems, this work systematically examines the impact of trilayer interactions, revealing unique phase transition mechanisms and thermal effects. The findings not only advance fundamental understanding of Kagome-based nanomaterials but also offer design principles for next-generation high-performance magnetic devices, where precise control of magnetization and thermal stability is crucial.

引用次数: 0

Interplay between the B-sites’ valence states and phonon dynamics in the Ca3BO (B= Si, Ge, Sn, and Pb) antiperovskites

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

Solid State Communications

Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115898

A.C. Garcia-Castro

Antiperovskites have emerged as an interesting family of compounds thanks to their outstanding properties that range from magnetically frustrated structures to superconductivity and thermoelectricity. Here, is presented a study, based on first-principles calculations in the framework of density functional theory, of the electronic valence characteristics and the phonon dynamics of the

{Ca}_{3} B O

antiperovskite oxides with

B =

Si, Ge, Sn, and Pb. This paper shows that, as the

B

-site is larger, the most stable phase is the high-symmetry

P m \bar{3} m

phase. Nevertheless, unstable modes appear for

B =

Si and Ge, inducing group-to-subgroup phase transitions explaining their

P n m a

orthorhombic low-temperature ground state. In correlation with the reversed-perovskite structure, our findings based on the Bader charges analysis suggest negative valence states in the

B

-sites. As such, based on the vibrational analysis and Goldschmidt’s tolerance factor, it is estimated the ionic

B^{(4 - δ) -}

radii size range is in agreement with the phonon dynamics of the presented family.

由于具有从磁沮度结构到超导性和热电性等一系列突出特性，反掺杂氧化物已成为一个有趣的化合物家族。本文基于密度泛函理论框架下的第一性原理计算，研究了 B= Si、Ge、Sn 和 Pb 的 Ca3BO 反包晶石氧化物的电子价态特征和声子动力学。本文表明，随着 B 位的增大，最稳定的相是高对称性 Pm3̄m 相。然而，当 B= Si 和 Ge 时会出现不稳定模式，诱发基团到子群的相变，从而解释了它们的 Pnma 正交低温基态。与反向透辉石结构相关的是，我们根据巴德电荷分析得出的结果表明，B-位中存在负价态。因此，根据振动分析和戈尔德施密特公差因子，估计离子 B（4-δ）- 半径的大小范围与所展示的系列的声子动力学相一致。

{"title":"Interplay between the B-sites’ valence states and phonon dynamics in the Ca3BO (B= Si, Ge, Sn, and Pb) antiperovskites","authors":"A.C. Garcia-Castro","doi":"10.1016/j.ssc.2025.115898","DOIUrl":"10.1016/j.ssc.2025.115898","url":null,"abstract":"<div><div>Antiperovskites have emerged as an interesting family of compounds thanks to their outstanding properties that range from magnetically frustrated structures to superconductivity and thermoelectricity. Here, is presented a study, based on first-principles calculations in the framework of density functional theory, of the electronic valence characteristics and the phonon dynamics of the <span><math><mrow><msub><mrow><mtext>Ca</mtext></mrow><mrow><mn>3</mn></mrow></msub><mi>B</mi><mtext>O</mtext></mrow></math></span> antiperovskite oxides with <span><math><mrow><mi>B</mi><mo>=</mo></mrow></math></span> Si, Ge, Sn, and Pb. This paper shows that, as the <span><math><mi>B</mi></math></span>-site is larger, the most stable phase is the high-symmetry <span><math><mrow><mi>P</mi><mi>m</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover><mi>m</mi></mrow></math></span> phase. Nevertheless, unstable modes appear for <span><math><mrow><mi>B</mi><mo>=</mo></mrow></math></span> Si and Ge, inducing group-to-subgroup phase transitions explaining their <span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span> orthorhombic low-temperature ground state. In correlation with the reversed-perovskite structure, our findings based on the Bader charges analysis suggest negative valence states in the <span><math><mi>B</mi></math></span>-sites. As such, based on the vibrational analysis and Goldschmidt’s tolerance factor, it is estimated the ionic <span><math><msup><mrow><mi>B</mi></mrow><mrow><mrow><mo>(</mo><mn>4</mn><mo>−</mo><mi>δ</mi><mo>)</mo></mrow><mo>−</mo></mrow></msup></math></span> radii size range is in agreement with the phonon dynamics of the presented family.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115898"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632164","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

InSb/Janus MoSSe van der Waals heterostructure: First-principles calculation study of electronic structure and optical properties

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

Solid State Communications

Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115921

Xuebing Qin , Xuewen Wang , Yingying Zhao , Shengyun Ye , Muhammad Hilal , Jie Guo , Weibin Zhang

The Janus MoSSe and InSb monolayers exhibit direct bandgaps of 1.60 eV and 0.70 eV, respectively, positioning them as promising candidates for optoelectronic applications. The InSb/Janus MoSSe van der Waals heterojunction is characterized as a direct bandgap semiconductor with a bandgap of 0.56 eV, classifying it as a Type II heterojunction. Computational density of states analysis reveals that the valence band maximum is predominantly derived from the Sb 5s orbital. In contrast, the conduction band minimum is attributed to the hybridization of Mo 4d orbitals. As the interlayer spacing increases, the band gap gradually decreases and stabilizes at approximately 0.36 eV, whereas a reduction in spacing progressively narrows the band gap, ultimately inducing metallic characteristics. The work function of the Janus MoSSe monolayer is determined to be 5.57 eV, contrasting with the 4.79 eV work function of the InSb monolayer, yielding a composite work function of 5.15 eV for the heterojunction. Differential charge density analysis indicates electron transfer from the InSb monolayer to the Janus MoSSe layer, facilitating charge separation and transfer. Optical property investigations demonstrate that the InSb monolayer predominantly absorbs in the infrared and visible spectra. In contrast, the Janus MoSSe monolayer exhibits significant absorption in the visible and near-ultraviolet regions. Notably, the InSb/Janus MoSSe heterojunction synergistically integrates the optical advantages of its constituents, enabling broad-spectrum photon absorption spanning the infrared, visible, near-ultraviolet, and far-ultraviolet regions. These findings provide valuable theoretical insights, paving the way for advanced applications of the InSb/Janus MoSSe van der Waals heterojunction in next-generation optoelectronic devices.

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Determination of silicon's melting temperature by employing Fan's formula and 37 % rule

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

Solid State Communications

Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115917

Bruno Ullrich , Mithun Bhowmick

By employing the Fan equation in conjunction with the 37 % rule, we introduce a mathematical method to predict the melting temperature of semiconductors. The calculation does not require detailed knowledge about the material, whilst the required parameters are rather determined by the fit of the measured band gap energy variations vs. temperature. Using Si as test material, we established a melting temperature of 1665 K with an uncertainty of 121 K.

引用次数: 0

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