Continued miniaturization of microelectronics has led to increased energy and interface density within those electronics. With each new interface, a new thermal resistor is created, preventing heat from efficiently escaping the device. This is such a problem that Kapitza resistance or thermal boundary resistance is now the dominant cause of thermal resistance in most microelectronics. Thermal boundary resistance has been studied extensively. However, thermal boundary resistance remains poorly understood. In this review, the existing literature is critically looked at, focusing on molecular dynamic simulations of the Si/Ge interface, which has become the de facto standard against which most other methods and systems are compared. As such, the volume of literature available on this system is considerably larger than any other, and the depth of analysis that can be performed is far greater. A research strategy for the field is presented to maximize progress in controlling Kapitza resistance. It is proposed that benchmark systems need to be found so that calculations can be properly verified, and that the size effects on Kapitza resistance need to be fully characterized. Finally, strong evidence is presented that first‐principles calculations offer the best chances for meaningful future progress, preferably with anharmonic contributions intact.
{"title":"Thermal Boundary Resistance: A Review of Molecular Dynamics Simulations and Other Computational Methods","authors":"Christopher M. Stanley","doi":"10.1002/pssb.202300095","DOIUrl":"https://doi.org/10.1002/pssb.202300095","url":null,"abstract":"Continued miniaturization of microelectronics has led to increased energy and interface density within those electronics. With each new interface, a new thermal resistor is created, preventing heat from efficiently escaping the device. This is such a problem that Kapitza resistance or thermal boundary resistance is now the dominant cause of thermal resistance in most microelectronics. Thermal boundary resistance has been studied extensively. However, thermal boundary resistance remains poorly understood. In this review, the existing literature is critically looked at, focusing on molecular dynamic simulations of the Si/Ge interface, which has become the de facto standard against which most other methods and systems are compared. As such, the volume of literature available on this system is considerably larger than any other, and the depth of analysis that can be performed is far greater. A research strategy for the field is presented to maximize progress in controlling Kapitza resistance. It is proposed that benchmark systems need to be found so that calculations can be properly verified, and that the size effects on Kapitza resistance need to be fully characterized. Finally, strong evidence is presented that first‐principles calculations offer the best chances for meaningful future progress, preferably with anharmonic contributions intact.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80225741","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}
The multi‐quantum‐barrier electron blocking layer (EBL) is reported to significantly improve efficiency by nearly 3 times over a single barrier in deep‐UV AlGaN light‐emitting diodes to deal with electron leakage. The improvement is usually attributed to the enhanced effective barrier height, and this article aims to explore the benefits of the tunneling effect by calculating the tunneling currents of electrons and holes through an Al0.6Ga0.4N/AlyGa1−yN double‐barrier EBL under external bias from opposite directions. The results show that the tunneling current for holes Jh is several orders of magnitude higher than that of the electrons Je as the barriers are with Al mole fraction y greater than 0.75 and thickness larger than 2 nm, which promises effective hole injection by tunneling without much electron leakage. Tunneling mechanism works better in EBL with higher and thicker barriers because the tunneling coefficients of light hole drop much slower than electrons due to its small effective mass. A proper distance between the barriers is needed to avoid electron leakage while holes tunnel through the EBL. Built‐in electric fields tilt the band to enlarge the peak‐to‐valley ratio. This work indicates that the tunneling effect substantially facilitates a multibarrier EBL to enhance carrier‐injection efficiency.
{"title":"Resonant Tunneling Effects on the Double‐Barrier Electron Blocking Layer of a Nitride Deep‐UV Light‐Emitting Diode","authors":"Yan Wu, Na Gao, Y. Qu, S. Ban","doi":"10.1002/pssb.202300063","DOIUrl":"https://doi.org/10.1002/pssb.202300063","url":null,"abstract":"The multi‐quantum‐barrier electron blocking layer (EBL) is reported to significantly improve efficiency by nearly 3 times over a single barrier in deep‐UV AlGaN light‐emitting diodes to deal with electron leakage. The improvement is usually attributed to the enhanced effective barrier height, and this article aims to explore the benefits of the tunneling effect by calculating the tunneling currents of electrons and holes through an Al0.6Ga0.4N/AlyGa1−yN double‐barrier EBL under external bias from opposite directions. The results show that the tunneling current for holes Jh is several orders of magnitude higher than that of the electrons Je as the barriers are with Al mole fraction y greater than 0.75 and thickness larger than 2 nm, which promises effective hole injection by tunneling without much electron leakage. Tunneling mechanism works better in EBL with higher and thicker barriers because the tunneling coefficients of light hole drop much slower than electrons due to its small effective mass. A proper distance between the barriers is needed to avoid electron leakage while holes tunnel through the EBL. Built‐in electric fields tilt the band to enlarge the peak‐to‐valley ratio. This work indicates that the tunneling effect substantially facilitates a multibarrier EBL to enhance carrier‐injection efficiency.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82128934","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}
Abdelhak Belahcene, M. Kharroubi, Y. I. Bourezg, M. Harfouche, L. Gacem
Sodium zinc phosphate glasses modified by Tl2O addition of composition Na2−xTlxZnP2O7 (x = 0, 0.005, 0.01, and 0.015) are synthesized following the melt quenching technique. The structure of the glass samples is analyzed by the Fourier transform infrared absorption spectroscopy. The results suggest that the phosphate network is polymerized by the addition of Tl+ ions. The electrical conductivity, electric modulus, and dielectric constant characteristics of the glasses are measured over a wide continuous frequency range of 10−2 Hz–1 MHz and in the temperature range 293–473 K by the impedance spectroscopic method. The ac conductivity data are analyzed following the power law exponent (S) and the proposed correlated barrier hopping mechanism (CBH) is the most suitable conduction mechanism in the studied compositions. The electrical modulus formalism is applied to analyze the electric data to study their dielectric relaxation. Non‐Debye type relaxation is obtained. From the obtained results, the present glass can be used as a high‐energy capacitor.
{"title":"Experimental Investigation on Electric and Dielectric Properties of Thallium Ions Doped Sodium Zinc Phosphate Glass","authors":"Abdelhak Belahcene, M. Kharroubi, Y. I. Bourezg, M. Harfouche, L. Gacem","doi":"10.1002/pssb.202300162","DOIUrl":"https://doi.org/10.1002/pssb.202300162","url":null,"abstract":"Sodium zinc phosphate glasses modified by Tl2O addition of composition Na2−xTlxZnP2O7 (x = 0, 0.005, 0.01, and 0.015) are synthesized following the melt quenching technique. The structure of the glass samples is analyzed by the Fourier transform infrared absorption spectroscopy. The results suggest that the phosphate network is polymerized by the addition of Tl+ ions. The electrical conductivity, electric modulus, and dielectric constant characteristics of the glasses are measured over a wide continuous frequency range of 10−2 Hz–1 MHz and in the temperature range 293–473 K by the impedance spectroscopic method. The ac conductivity data are analyzed following the power law exponent (S) and the proposed correlated barrier hopping mechanism (CBH) is the most suitable conduction mechanism in the studied compositions. The electrical modulus formalism is applied to analyze the electric data to study their dielectric relaxation. Non‐Debye type relaxation is obtained. From the obtained results, the present glass can be used as a high‐energy capacitor.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"39 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91137272","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}
A. Marjaoui, M. Ait Tamerd, M. Abdellaoui, M. Zanouni
Herein, the biaxial strain effect is investigated on the structural, electronic, and optical properties of 1T and 1H phases of Janus CaFBr monolayer in the framework of density functional theory. It is found that both phases of the Janus CaFBr monolayer are direct semiconductors at equilibrium, with bandgaps of 3.90 and 3.55 eV for 1T and 1H phases, respectively. The thermodynamic stability is examined via cohesive energy and phonon dispersion. The bandgap decreases linearly and is nearly parabolic for 1T and 1H phases, respectively, when switching from the tensile to compressive strain with a drastic shift from direct to indirect bandgap at −10% of compressive strains. The calculated dielectric function and optical properties such as reflectivity, refractive index, extinction, and absorption coefficients enhance under biaxial with an improvement of the absorption coefficient especially in the visible and ultraviolet (UV) regions for 1H and 1T phases, respectively, which is in line with the dielectric constant. The results suggest that the Janus CaFBr monolayer might be a potential candidate for optoelectronic applications in visible/UV detection and absorption.
{"title":"Strain Engineering of the Electronic and Optical Properties of Predicted Janus CaFBr Monolayer for Potential Use in Optoelectronic Devices: A Density Functional Theory Study","authors":"A. Marjaoui, M. Ait Tamerd, M. Abdellaoui, M. Zanouni","doi":"10.1002/pssb.202300147","DOIUrl":"https://doi.org/10.1002/pssb.202300147","url":null,"abstract":"Herein, the biaxial strain effect is investigated on the structural, electronic, and optical properties of 1T and 1H phases of Janus CaFBr monolayer in the framework of density functional theory. It is found that both phases of the Janus CaFBr monolayer are direct semiconductors at equilibrium, with bandgaps of 3.90 and 3.55 eV for 1T and 1H phases, respectively. The thermodynamic stability is examined via cohesive energy and phonon dispersion. The bandgap decreases linearly and is nearly parabolic for 1T and 1H phases, respectively, when switching from the tensile to compressive strain with a drastic shift from direct to indirect bandgap at −10% of compressive strains. The calculated dielectric function and optical properties such as reflectivity, refractive index, extinction, and absorption coefficients enhance under biaxial with an improvement of the absorption coefficient especially in the visible and ultraviolet (UV) regions for 1H and 1T phases, respectively, which is in line with the dielectric constant. The results suggest that the Janus CaFBr monolayer might be a potential candidate for optoelectronic applications in visible/UV detection and absorption.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78563035","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}
Ahmed A. Sara, Xinyong Cai, Xiumei Li, Hongyan Wang
Ultrasensitive gas sensors have been fabricated depending on novel 2D materials. The adsorption behavior of diatomic molecules (H2, HF, N2, CO, O2, and NO) on the 2D‐SnP3 monolayer is investigated by utilizing first‐principle calculations for seeking the applications of sensing and detecting gases. H2 molecule displays weak adsorption effects on the SnP3 monolayer, while N2, CO, HF, and O2 show a moderate adsorption effect. NO molecule tends to chemisorb, resulting in a significant change transition for the electrical conductivity of the SnP3 monolayer. The calculation results of adsorption energies, charge transfers, and work function indicate that the SnP3 monolayer can be a promising candidate as a room‐temperature NO gas sensing 2D material due to its high selectivity, conspicuous sensitivity, and short recovery time. This study can guide the feasibility of using SnP3 monolayer as a NO gas sensor in further experimental applications.
{"title":"2D‐SnP3 as Promising Candidate for NO Sensor with High Sensitivity and Selectivity at Room Temperature: A First‐Principles Investigation","authors":"Ahmed A. Sara, Xinyong Cai, Xiumei Li, Hongyan Wang","doi":"10.1002/pssb.202300235","DOIUrl":"https://doi.org/10.1002/pssb.202300235","url":null,"abstract":"Ultrasensitive gas sensors have been fabricated depending on novel 2D materials. The adsorption behavior of diatomic molecules (H2, HF, N2, CO, O2, and NO) on the 2D‐SnP3 monolayer is investigated by utilizing first‐principle calculations for seeking the applications of sensing and detecting gases. H2 molecule displays weak adsorption effects on the SnP3 monolayer, while N2, CO, HF, and O2 show a moderate adsorption effect. NO molecule tends to chemisorb, resulting in a significant change transition for the electrical conductivity of the SnP3 monolayer. The calculation results of adsorption energies, charge transfers, and work function indicate that the SnP3 monolayer can be a promising candidate as a room‐temperature NO gas sensing 2D material due to its high selectivity, conspicuous sensitivity, and short recovery time. This study can guide the feasibility of using SnP3 monolayer as a NO gas sensor in further experimental applications.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80272218","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}
The Hall resistivity of natural single crystals of pyrrhotite Fe7S8 exhibits oscillations with the inverse external magnetic field 1/B at temperature 77 K and B up to 0.73 Tesla. This resembles phenomena due to Landau quantization of the carriers demanding very pure samples, temperatures near 4 K and magnetic fields of several Tesla. However, none of these requirements is met in the experiments. The oscillations appear only when there is orientation of the elementary magnetic moments of Fe atoms, which happens when B is parallel to the c‐plane at 77 K. At room temperature with the orientation destroyed by the thermal agitation and for B parallel to the c‐axis along which the alignment of the Fe magnetic moments is negligible, the oscillations disappear. According to the s–d model proposed for heavily doped magnetic semiconductors, defects and impurities produce large local fluctuations of carrier concentrations. These through the strong s–d exchange interaction between the carriers and the lattice magnetic moments of Fe establish variations of local magnetization. These constitute scattering centers which are enforced for certain values of B, though for others weaken giving the oscillatory behavior of the Hall resistivity.
{"title":"Oscillations of the Hall Resistivity in Natural Single Crystals of Pyrrhotite Associated with the Orientation of the Elementary Magnetic Moments of Fe Atoms","authors":"S. Sakkopoulos, E. Vitoratos","doi":"10.1002/pssb.202300118","DOIUrl":"https://doi.org/10.1002/pssb.202300118","url":null,"abstract":"The Hall resistivity of natural single crystals of pyrrhotite Fe7S8 exhibits oscillations with the inverse external magnetic field 1/B at temperature 77 K and B up to 0.73 Tesla. This resembles phenomena due to Landau quantization of the carriers demanding very pure samples, temperatures near 4 K and magnetic fields of several Tesla. However, none of these requirements is met in the experiments. The oscillations appear only when there is orientation of the elementary magnetic moments of Fe atoms, which happens when B is parallel to the c‐plane at 77 K. At room temperature with the orientation destroyed by the thermal agitation and for B parallel to the c‐axis along which the alignment of the Fe magnetic moments is negligible, the oscillations disappear. According to the s–d model proposed for heavily doped magnetic semiconductors, defects and impurities produce large local fluctuations of carrier concentrations. These through the strong s–d exchange interaction between the carriers and the lattice magnetic moments of Fe establish variations of local magnetization. These constitute scattering centers which are enforced for certain values of B, though for others weaken giving the oscillatory behavior of the Hall resistivity.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"51 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85962037","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}
Cassiano Rabelo, T. Vasconcelos, B. Archanjo, L. G. Cançado, A. Jorio
{"title":"Micro‐ and Nano‐Raman Spectroscopy Characterization of Exfoliated Graphene with Helium‐Ion Microscope Patterned Line Defects","authors":"Cassiano Rabelo, T. Vasconcelos, B. Archanjo, L. G. Cançado, A. Jorio","doi":"10.1002/pssb.202300204","DOIUrl":"https://doi.org/10.1002/pssb.202300204","url":null,"abstract":"","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73638314","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}
Mei-Qi Chen, Xue Yang, Yan-Shan Li, Cai Cheng, Xiao-lin Zhou, Ke Liu
The structure, elastic properties, and thermodynamic properties of cubic boron arsenide (c‐BAs) under high temperature and high pressure are studied based on first‐principles calculations. The obtained equilibrium structure and mechanical properties are in good agreement with other theoretical results. First, the phonon dispersion spectra at zero pressure and high pressure are calculated. The results show that c‐BAs is dynamically stable under pressure of 0–110 GPa. Second, the lattice constants, elastic constants, Young's modulus, bulk modulus, shear modulus, Poisson's ratio, B/G, sound velocity, and Debye temperature of c‐BAs under zero pressure and high pressure are calculated. c‐BAs are predicted to be unstable above 112.3 GPa in accordance with the elastic stability criterion. Furthermore, it is indicated by the calculated B/G ratio that c‐BAs is brittle at zero GPa and begins to tend to be ductile as pressure rises to 46.4 GPa. The calculated elastic anisotropy coefficients indicate that c‐BAs has elastic anisotropy. The thermodynamic properties of c‐BAs are investigated at high temperatures and pressures by combining generalized density function theory and the quasiharmonic Debye model. It is suggested by the calculated elastic and thermodynamic properties that c‐BAs can be used as candidate structures for the fabrication of efficient solar cells and thermoelectric materials.
{"title":"Systematic Investigations of the Structural, Elastic, and Thermal Properties of c‐BAs by First‐Principles Calculations","authors":"Mei-Qi Chen, Xue Yang, Yan-Shan Li, Cai Cheng, Xiao-lin Zhou, Ke Liu","doi":"10.1002/pssb.202300219","DOIUrl":"https://doi.org/10.1002/pssb.202300219","url":null,"abstract":"The structure, elastic properties, and thermodynamic properties of cubic boron arsenide (c‐BAs) under high temperature and high pressure are studied based on first‐principles calculations. The obtained equilibrium structure and mechanical properties are in good agreement with other theoretical results. First, the phonon dispersion spectra at zero pressure and high pressure are calculated. The results show that c‐BAs is dynamically stable under pressure of 0–110 GPa. Second, the lattice constants, elastic constants, Young's modulus, bulk modulus, shear modulus, Poisson's ratio, B/G, sound velocity, and Debye temperature of c‐BAs under zero pressure and high pressure are calculated. c‐BAs are predicted to be unstable above 112.3 GPa in accordance with the elastic stability criterion. Furthermore, it is indicated by the calculated B/G ratio that c‐BAs is brittle at zero GPa and begins to tend to be ductile as pressure rises to 46.4 GPa. The calculated elastic anisotropy coefficients indicate that c‐BAs has elastic anisotropy. The thermodynamic properties of c‐BAs are investigated at high temperatures and pressures by combining generalized density function theory and the quasiharmonic Debye model. It is suggested by the calculated elastic and thermodynamic properties that c‐BAs can be used as candidate structures for the fabrication of efficient solar cells and thermoelectric materials.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"473 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77749204","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}
Jiahong Hou, Dong Li, P. Yu, Zhijun Zhang, Haifeng Ruan, Hongchen Liu
Herein, a three‐dimensional star‐like double‐arrow lattice is proposed, which is inspired by the double‐arrow structure. Based on Bloch's theorem and finite element method, the calculation program is made up and the band structures are calculated. The calculation results demonstrate that the bandgap property of the double‐arrow lattice is improved compared with that of a cross lattice. The parametric study is carried out and geometric parameters have strong effects on the bandgap property. As the angle between the external edge and symmetric line increases, the total bandgap width increases apparently, and the opening frequency of low‐order bandgap decreases. This phenomenon reflects that the low‐frequency bandgap property is improved. Via the isosurface of phase velocity and group velocity, the anisotropy is investigated. Strong anisotropy and energy focus appear, which can be used to design waveguides.
{"title":"Study on Bandgap Property of Three‐Dimensional Star‐Like Double‐Arrow Lattice","authors":"Jiahong Hou, Dong Li, P. Yu, Zhijun Zhang, Haifeng Ruan, Hongchen Liu","doi":"10.1002/pssb.202300191","DOIUrl":"https://doi.org/10.1002/pssb.202300191","url":null,"abstract":"Herein, a three‐dimensional star‐like double‐arrow lattice is proposed, which is inspired by the double‐arrow structure. Based on Bloch's theorem and finite element method, the calculation program is made up and the band structures are calculated. The calculation results demonstrate that the bandgap property of the double‐arrow lattice is improved compared with that of a cross lattice. The parametric study is carried out and geometric parameters have strong effects on the bandgap property. As the angle between the external edge and symmetric line increases, the total bandgap width increases apparently, and the opening frequency of low‐order bandgap decreases. This phenomenon reflects that the low‐frequency bandgap property is improved. Via the isosurface of phase velocity and group velocity, the anisotropy is investigated. Strong anisotropy and energy focus appear, which can be used to design waveguides.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"46 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81014233","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}
Yujie Cao, Mao Wu, Yuan Fang, Ping Qian, Lin Zhang, X. Qu
The effects of different alloying elements (Ti, Zr) on the bonding strength of the diamond (111)/carbide (111)/Cu (111) interface system have been systematically investigated by means of first‐principles calculations based on density functional theory. It is found that the metal (Ti, Zr)‐terminated carbide is more likely to participate in the formation of the carbide (111)/Cu (111) and carbide (111)/diamond (111) interface. However, the C‐terminated carbide (111) interfaces have higher bonding strength compared with the metal (Ti, Zr)‐terminated carbide interfaces. In the Cu/carbide/diamond interface system, the bonding strength of carbide/Cu interface is lower than that of the carbide/diamond interface, which means the Cu/carbide/diamond interface failure first occurs in the carbide/Cu interface. According to the charge density, the stronger charge interaction between Zr and Cu causes higher bonding strength of ZrC/Cu interface compared with TiC/Cu interface. Therefore, the Cu/ZrC/diamond interface has higher bonding strength compared with the Cu/TiC/diamond interface. The Csp (carbide)–Csp (diamond) covalent bond and the metal (Ti3d, Zr4d)–Csp (diamond) covalent bond are formed at the diamond/carbide interface, while the Cu3d–Csp (carbide) covalent bond and the metal (Ti3d, Zr4d)–Cu3d metallic bond are formed at the Cu/carbide interface.
{"title":"The Effects of Alloying Elements on the Bonding Strength of Diamond/Carbide/Cu Interface Based on First‐Principles Calculations","authors":"Yujie Cao, Mao Wu, Yuan Fang, Ping Qian, Lin Zhang, X. Qu","doi":"10.1002/pssb.202300059","DOIUrl":"https://doi.org/10.1002/pssb.202300059","url":null,"abstract":"The effects of different alloying elements (Ti, Zr) on the bonding strength of the diamond (111)/carbide (111)/Cu (111) interface system have been systematically investigated by means of first‐principles calculations based on density functional theory. It is found that the metal (Ti, Zr)‐terminated carbide is more likely to participate in the formation of the carbide (111)/Cu (111) and carbide (111)/diamond (111) interface. However, the C‐terminated carbide (111) interfaces have higher bonding strength compared with the metal (Ti, Zr)‐terminated carbide interfaces. In the Cu/carbide/diamond interface system, the bonding strength of carbide/Cu interface is lower than that of the carbide/diamond interface, which means the Cu/carbide/diamond interface failure first occurs in the carbide/Cu interface. According to the charge density, the stronger charge interaction between Zr and Cu causes higher bonding strength of ZrC/Cu interface compared with TiC/Cu interface. Therefore, the Cu/ZrC/diamond interface has higher bonding strength compared with the Cu/TiC/diamond interface. The Csp (carbide)–Csp (diamond) covalent bond and the metal (Ti3d, Zr4d)–Csp (diamond) covalent bond are formed at the diamond/carbide interface, while the Cu3d–Csp (carbide) covalent bond and the metal (Ti3d, Zr4d)–Cu3d metallic bond are formed at the Cu/carbide interface.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"142 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77349478","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}
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