Sajad Ahmad Dar, Joginder Singh, Ramesh Sharma, Tahani I. Al‐Muhimeed, Ghazanfar Nazir, V. Srivastava
In the search for new and novel materials for various thermo‐physical applications, we have reported the magnetic, electronic, mechanical, thermal, and thermoelectric transport properties of two full Heusler alloys (HAs), Ru2MnV and Ru2MnNb. In order to obtain a stable structure, volume optimization was carried out in the Fm‐3m (225) and F43‐m (216) space groups. The Fm‐3m space group was found to be a stable phase for both alloys. Electronic results show the metallic nature of these alloys. Ferromagnetic moments of 4.06 and 4.18 μB were obtained for Ru2MnV and Ru2MnNb, respectively. Mechanical results show a brittle nature for Ru2MnV and a ductile nature for Ru2MnNb with a high melting temperature for Ru2MnV. Thermoelectric properties such as figure of merit along with Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity have also been calculated. Furthermore, the thermodynamic results of the studied materials have also been evaluated to understand the nature of various thermodynamic parameters with respect to temperature and pressure.
{"title":"Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru2MnX (X = V and Nb)","authors":"Sajad Ahmad Dar, Joginder Singh, Ramesh Sharma, Tahani I. Al‐Muhimeed, Ghazanfar Nazir, V. Srivastava","doi":"10.1002/pssb.202300394","DOIUrl":"https://doi.org/10.1002/pssb.202300394","url":null,"abstract":"In the search for new and novel materials for various thermo‐physical applications, we have reported the magnetic, electronic, mechanical, thermal, and thermoelectric transport properties of two full Heusler alloys (HAs), Ru2MnV and Ru2MnNb. In order to obtain a stable structure, volume optimization was carried out in the Fm‐3m (225) and F43‐m (216) space groups. The Fm‐3m space group was found to be a stable phase for both alloys. Electronic results show the metallic nature of these alloys. Ferromagnetic moments of 4.06 and 4.18 μB were obtained for Ru2MnV and Ru2MnNb, respectively. Mechanical results show a brittle nature for Ru2MnV and a ductile nature for Ru2MnNb with a high melting temperature for Ru2MnV. Thermoelectric properties such as figure of merit along with Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity have also been calculated. Furthermore, the thermodynamic results of the studied materials have also been evaluated to understand the nature of various thermodynamic parameters with respect to temperature and pressure.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139604486","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}
Igor Aharonovich, Andrej Kuznetsov, W. Pecharapa, Milo š Nesládek, P. Pobedinskas
{"title":"physica status solidi 2024","authors":"Igor Aharonovich, Andrej Kuznetsov, W. Pecharapa, Milo š Nesládek, P. Pobedinskas","doi":"10.1002/pssb.202300531","DOIUrl":"https://doi.org/10.1002/pssb.202300531","url":null,"abstract":"","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139457367","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 crystal structure of chromium nitride (CrN) is studied by X‐Ray diffraction from 25 to 600 °C. Based on the RIETAN‐2000 program of Rietveld refinement method, the experimental results are analyzed, and the crystal structure parameters of CrN powder crystals at different temperatures are refined. Atomic thermal vibration isotropic temperature factor B is directly obtained by the Rietveld refinement method. Using the maximum entropy method analytical procedure, the 3D and planar isoheight nuclear density distribution characteristics of CrN are derived, realizing the visualization of nuclear density distribution. It can help to calculate the thermal diffuse scattering.
利用 X 射线衍射法研究了氮化铬（CrN）在 25 至 600 ℃ 的晶体结构。基于 Rietveld 精炼方法的 RIETAN-2000 程序，对实验结果进行分析，并精炼出不同温度下 CrN 粉末晶体的晶体结构参数。原子热振动各向同性温度因子 B 可通过里特维尔德精炼法直接获得。利用最大熵法分析程序，得出了 CrN 的三维和平面等高核密度分布特征，实现了核密度分布的可视化。它有助于计算热扩散散射。
{"title":"Analysis of Atomic Thermal Vibration of CrN Based on Rietveld Refinement Method","authors":"Ruigang Wang, Zepeng Liu, Xianglian, Yong Sun, Wei Xia","doi":"10.1002/pssb.202300195","DOIUrl":"https://doi.org/10.1002/pssb.202300195","url":null,"abstract":"The crystal structure of chromium nitride (CrN) is studied by X‐Ray diffraction from 25 to 600 °C. Based on the RIETAN‐2000 program of Rietveld refinement method, the experimental results are analyzed, and the crystal structure parameters of CrN powder crystals at different temperatures are refined. Atomic thermal vibration isotropic temperature factor B is directly obtained by the Rietveld refinement method. Using the maximum entropy method analytical procedure, the 3D and planar isoheight nuclear density distribution characteristics of CrN are derived, realizing the visualization of nuclear density distribution. It can help to calculate the thermal diffuse scattering.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138945981","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}
Gradient nanostructured metals have become one of the research hotspots in the field of materials science due to their excellent mechanical properties and unique deformation behavior. In our contributions, the nanotwin gradient was introduced into the nanocrystalline Ni–Co alloy, and the influence of the gradient structure on the shear properties and microscopic deformation behavior was studied in order to reveal the strengthening mechanism. The gradient nanotwin Ni–Co alloy has elastic deformation and work hardening at the initial shear stage. The stress decreases after reaching the stress limit, and the uniform plastic deformation is maintained at the later stage. The excellent stability of fine twin layer and its effective hindrance to dislocation nucleation and movement can improve the strength of the material. In addition, the yield and work hardening of nanotwin gradient Ni–Co alloy are easy to occur at low temperature, and the stress–strain curve fluctuates obviously. At high temperature, the alloy is prone to plastic deformation, and the strength is reduced macroscopically. The higher the temperature is, the more difficult it is to yield. The results provide a solid theoretical basis for the design of Ni‐based alloys.
{"title":"Effect of Gradient Nanotwins on Mechanical Properties of Ni–Co Alloy","authors":"Xuefeng Lu, Zhiyuan Bai, Junqiang Ren, Junchen Li, Hongtao Xue, Fuling Tang, Xin Guo","doi":"10.1002/pssb.202300440","DOIUrl":"https://doi.org/10.1002/pssb.202300440","url":null,"abstract":"Gradient nanostructured metals have become one of the research hotspots in the field of materials science due to their excellent mechanical properties and unique deformation behavior. In our contributions, the nanotwin gradient was introduced into the nanocrystalline Ni–Co alloy, and the influence of the gradient structure on the shear properties and microscopic deformation behavior was studied in order to reveal the strengthening mechanism. The gradient nanotwin Ni–Co alloy has elastic deformation and work hardening at the initial shear stage. The stress decreases after reaching the stress limit, and the uniform plastic deformation is maintained at the later stage. The excellent stability of fine twin layer and its effective hindrance to dislocation nucleation and movement can improve the strength of the material. In addition, the yield and work hardening of nanotwin gradient Ni–Co alloy are easy to occur at low temperature, and the stress–strain curve fluctuates obviously. At high temperature, the alloy is prone to plastic deformation, and the strength is reduced macroscopically. The higher the temperature is, the more difficult it is to yield. The results provide a solid theoretical basis for the design of Ni‐based alloys.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138945780","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}
Luyao Hao, Wenjin Chen, X. Lei, Wenjing Yao, Nan Wang
First‐principles calculations are carried out to study the surface structure, energies, and electronic properties of Ni3Nb(100), Ni3Nb(001), and Ni3Nb(110) based on the density functional theory (DFT). The surface relaxation results reveal that the relaxations are mainly localized in the first and second atomic layer, and Ni3Nb(110)‐Ni experiences the largest surface relaxation (–16.95%), whereas Ni3Nb(001)‐NiNb undergoes smallest relaxations. The surface energies of nonstoichiometric surfaces present a linear relationship with the chemical potential of Ni (ΔμNi), while those of stoichiometric surface are independent of ΔμNi. Furthermore, Ni3Nb(001)–Ni and Ni3Nb(001)–NiNb are the most stable surfaces owing to their having the lowest surface energy in a wide range of ΔμNi, while the nonstoichiometric Ni3Nb(110)–Ni and Ni3Nb(110)–NiNb surfaces with the largest surface energies are the most unstable surfaces. The electronic structures of nonstoichiometric surfaces are different from that of the bulk Ni3Nb, whereas the effect of surface relaxation on the electronic properties of the stoichiometric surface is weak.
{"title":"Structures, energies, and electronic properties of low‐index surfaces of γꞌꞌ‐Ni3Nb: A first‐principles calculations","authors":"Luyao Hao, Wenjin Chen, X. Lei, Wenjing Yao, Nan Wang","doi":"10.1002/pssb.202300239","DOIUrl":"https://doi.org/10.1002/pssb.202300239","url":null,"abstract":"First‐principles calculations are carried out to study the surface structure, energies, and electronic properties of Ni3Nb(100), Ni3Nb(001), and Ni3Nb(110) based on the density functional theory (DFT). The surface relaxation results reveal that the relaxations are mainly localized in the first and second atomic layer, and Ni3Nb(110)‐Ni experiences the largest surface relaxation (–16.95%), whereas Ni3Nb(001)‐NiNb undergoes smallest relaxations. The surface energies of nonstoichiometric surfaces present a linear relationship with the chemical potential of Ni (ΔμNi), while those of stoichiometric surface are independent of ΔμNi. Furthermore, Ni3Nb(001)–Ni and Ni3Nb(001)–NiNb are the most stable surfaces owing to their having the lowest surface energy in a wide range of ΔμNi, while the nonstoichiometric Ni3Nb(110)–Ni and Ni3Nb(110)–NiNb surfaces with the largest surface energies are the most unstable surfaces. The electronic structures of nonstoichiometric surfaces are different from that of the bulk Ni3Nb, whereas the effect of surface relaxation on the electronic properties of the stoichiometric surface is weak.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75832965","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}
M. Butt, S. Aldaghfag, Muhammad Zafarullah Kazim, M. Yaseen, M. Zahid, M. Ishfaq
The optoelectronic and magnetic features of La1‐xVxAlO3 (x=12.5, 25, 50, 75%) perovskites is investigated within density functional theory (DFT) using generalized gradient approximation by Perdew–Burke–Ernzerhof (PBE‐GGA). The effect of different percentages of Vanadium (V) substitution on the properties of LaAlO3 is studied and stability is confirmed through formation energies. The spin polarized band structure of La1‐xVxAlO3 (x=12.5, 25, 50, 75%) elucidate their half metallic ferromagnetic character. Furthermore, the optical performance of given compounds is explored by optical parameters like dielectric function, optical conductivity, refractive index, reflectivity, absorption and extinction coefficients. The obtained results make these compounds suitable for optoelectronic applications. It is observed that the determined magnetic moment in La1‐xVxAlO3 is mainly due to the V‐3d states. The regulated reduction in bandgap (Eg) with the upsurge of V doping and half metallic ferromagnetic nature make them appropriate for spintronic and magnetic devices.This article is protected by copyright. All rights reserved.
{"title":"Modulated Magnetic, Electronic, and Optical Properties of Vanadium Doped LaAlO3: A First Principles Study","authors":"M. Butt, S. Aldaghfag, Muhammad Zafarullah Kazim, M. Yaseen, M. Zahid, M. Ishfaq","doi":"10.1002/pssb.202300206","DOIUrl":"https://doi.org/10.1002/pssb.202300206","url":null,"abstract":"The optoelectronic and magnetic features of La1‐xVxAlO3 (x=12.5, 25, 50, 75%) perovskites is investigated within density functional theory (DFT) using generalized gradient approximation by Perdew–Burke–Ernzerhof (PBE‐GGA). The effect of different percentages of Vanadium (V) substitution on the properties of LaAlO3 is studied and stability is confirmed through formation energies. The spin polarized band structure of La1‐xVxAlO3 (x=12.5, 25, 50, 75%) elucidate their half metallic ferromagnetic character. Furthermore, the optical performance of given compounds is explored by optical parameters like dielectric function, optical conductivity, refractive index, reflectivity, absorption and extinction coefficients. The obtained results make these compounds suitable for optoelectronic applications. It is observed that the determined magnetic moment in La1‐xVxAlO3 is mainly due to the V‐3d states. The regulated reduction in bandgap (Eg) with the upsurge of V doping and half metallic ferromagnetic nature make them appropriate for spintronic and magnetic devices.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86764918","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}
Natalya V. Lomova, Feodor F. Chausov, Lyudmila V. Dobysheva, A. I. Ul’yanov, Nikolay N. Zverev
The magnetic susceptibility is measured for two series of linear organic‐inorganic coordination polymers I‐Ln and II‐Ln (Ln = La–Tb). The structure of the polymers (isostructural in each series I‐Ln and II‐Ln) differs in the length and structure of the bridges and in the nearest environment of the lanthanides. The effective magnetic moments of lanthanide atoms are determined from the magnetic susceptibility. The measured magnetic moments agree with the values characteristic of isolated trivalent 3+ ions for all cases, except for Tb which demonstrates a higher value of 12.25 μB in one of the complexes. An analysis of the X‐ray photoelectron spectrum of Tb 5s makes it possible to estimate the spin magnetic moment of the Tb ion.This article is protected by copyright. All rights reserved.
{"title":"Magnetic Behavior of Light Lanthanide (La‐Tb) in Linear Chain Nitrilo‐Tris‐Methylene Phosphonates with Different Structures","authors":"Natalya V. Lomova, Feodor F. Chausov, Lyudmila V. Dobysheva, A. I. Ul’yanov, Nikolay N. Zverev","doi":"10.1002/pssb.202300278","DOIUrl":"https://doi.org/10.1002/pssb.202300278","url":null,"abstract":"The magnetic susceptibility is measured for two series of linear organic‐inorganic coordination polymers I‐Ln and II‐Ln (Ln = La–Tb). The structure of the polymers (isostructural in each series I‐Ln and II‐Ln) differs in the length and structure of the bridges and in the nearest environment of the lanthanides. The effective magnetic moments of lanthanide atoms are determined from the magnetic susceptibility. The measured magnetic moments agree with the values characteristic of isolated trivalent 3+ ions for all cases, except for Tb which demonstrates a higher value of 12.25 μB in one of the complexes. An analysis of the X‐ray photoelectron spectrum of Tb 5s makes it possible to estimate the spin magnetic moment of the Tb ion.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91526634","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}
Ab‐initio calculations have been conducted on all‐d light transition metals featuring Full and Inverse Heusler structures with the composition Ni2XMn, where X=Fe,Co,Cr. The analysis encompasses lattice parameters, bulk modulus, and formation energy, which are thoroughly examined across various magnetic orders. Additionally, the equilibrium structures are comprehensively characterized. Elastic constants are calculated and mechanical stability is thoroughly discussed. Furthermore, tetragonal distortions, following the Bain path, are computed, and a novel stable structure is introduced. Spin‐resolved density of electronic states and band structures are scrutinized in detail. The findings reveal a behavior consistent with half‐metallicity, even though the gaps between the conduction and valence bands are exceedingly small.This article is protected by copyright. All rights reserved.
{"title":"Half‐metallicity in Ni2XMn Heusler alloys (X=Fe,Co,Cr): ab‐initio calculations","authors":"A. Alés","doi":"10.1002/pssb.202300252","DOIUrl":"https://doi.org/10.1002/pssb.202300252","url":null,"abstract":"Ab‐initio calculations have been conducted on all‐d light transition metals featuring Full and Inverse Heusler structures with the composition Ni2XMn, where X=Fe,Co,Cr. The analysis encompasses lattice parameters, bulk modulus, and formation energy, which are thoroughly examined across various magnetic orders. Additionally, the equilibrium structures are comprehensively characterized. Elastic constants are calculated and mechanical stability is thoroughly discussed. Furthermore, tetragonal distortions, following the Bain path, are computed, and a novel stable structure is introduced. Spin‐resolved density of electronic states and band structures are scrutinized in detail. The findings reveal a behavior consistent with half‐metallicity, even though the gaps between the conduction and valence bands are exceedingly small.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77430200","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}
Flower‐like spherical micron‐sized particles of FeS2 and NiS2 were synthesized using the solvothermal method. The microstructure, phase composition, saturation magnetization and optical characteristics of the synthesized FeS2 and NiS2 were described, and the atomic structure, electronic structure and optical characteristics of the materials are calculated systematically founded upon the first principle of density functional theory. This work shows that the magnetic saturation intensity of FeS2 and NiS2 is respectively 0.36 and 0.02 emu/g. The FeS2 and NiS2 band gaps are separately 0.81 and 2.07 eV, calculated by Tauc’s relation. Through the comparison of optical properties, the maximum absorption coefficient of FeS2 and NiS2 is separately 3.26 × 105 and 3.3 × 105 cm‐1, and the two crystals’ absorption coefficient accordingly drops to zero at 23.8 and 25.8 eV, indicating that the maximum absorption value and energy absorption range of NiS2 are higher than those of FeS2. The reflectivity above 60% ranges from 15.3 to 20.6 eV and 15.2 to 21.5 eV for FeS2 and NiS2, respectively, which indicates that the reflectivity of NiS2 is stronger than that of FeS2.This article is protected by copyright. All rights reserved.
{"title":"Synthesis of Flower‐like FeS2 and NiS2 Microspheres Based on Nanoflakes and Nanoparticles: Electronic Structures, Magnetic and Optical Properties","authors":"Dong Zhang, Jing Bai, Jiaan Liu, X. Zhou","doi":"10.1002/pssb.202300288","DOIUrl":"https://doi.org/10.1002/pssb.202300288","url":null,"abstract":"Flower‐like spherical micron‐sized particles of FeS2 and NiS2 were synthesized using the solvothermal method. The microstructure, phase composition, saturation magnetization and optical characteristics of the synthesized FeS2 and NiS2 were described, and the atomic structure, electronic structure and optical characteristics of the materials are calculated systematically founded upon the first principle of density functional theory. This work shows that the magnetic saturation intensity of FeS2 and NiS2 is respectively 0.36 and 0.02 emu/g. The FeS2 and NiS2 band gaps are separately 0.81 and 2.07 eV, calculated by Tauc’s relation. Through the comparison of optical properties, the maximum absorption coefficient of FeS2 and NiS2 is separately 3.26 × 105 and 3.3 × 105 cm‐1, and the two crystals’ absorption coefficient accordingly drops to zero at 23.8 and 25.8 eV, indicating that the maximum absorption value and energy absorption range of NiS2 are higher than those of FeS2. The reflectivity above 60% ranges from 15.3 to 20.6 eV and 15.2 to 21.5 eV for FeS2 and NiS2, respectively, which indicates that the reflectivity of NiS2 is stronger than that of FeS2.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79953385","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 density functional theory with generalized gradient approximation is used to investigate the structural, electronic and optical properties of Cu doped Cu0.125As2S3 and Cu0.25As2S3 configurations with Cu impurity at c‐face centre interstitial site. The As‐S bond lengths remain nearly the same but Cu‐S bond lengths decrease with increase in Cu concentration. Both the configurations are n‐type semiconductors which agree with the experimental observations. The density of Cu d states in the valence band increases with increase in Cu content. There is strong p‐d hybridization in valence and conduction bands in both the configurations. The calculated optical constants are strongly anisotropic upto 10 eV, however at higher energies the anisotropy diminishes. The broad peaks in the optical constants along || and axes are found in the vicinity of 2 eV. However, the peak heights increase and shift towards lower energy with increase in Cu content. Further static dielectric constant, refractive index and reflectivity increase and the optical band gap decreases with increase in Cu concentration. The calculated optical band gap is more close to the experimental value for Cu0.25As2S3 configuration. The comparison of optical constants shows that Cu0.25As2S3 may be as good choice as Ag0.25As2S3 for optical applications.This article is protected by copyright. All rights reserved.
{"title":"Ab initio investigation of electronic and optical properties of Cu doped As2S3","authors":"Veerpal Kaur, S. Tripathi, S. Prakash","doi":"10.1002/pssb.202300200","DOIUrl":"https://doi.org/10.1002/pssb.202300200","url":null,"abstract":"The density functional theory with generalized gradient approximation is used to investigate the structural, electronic and optical properties of Cu doped Cu0.125As2S3 and Cu0.25As2S3 configurations with Cu impurity at c‐face centre interstitial site. The As‐S bond lengths remain nearly the same but Cu‐S bond lengths decrease with increase in Cu concentration. Both the configurations are n‐type semiconductors which agree with the experimental observations. The density of Cu d states in the valence band increases with increase in Cu content. There is strong p‐d hybridization in valence and conduction bands in both the configurations. The calculated optical constants are strongly anisotropic upto 10 eV, however at higher energies the anisotropy diminishes. The broad peaks in the optical constants along || and axes are found in the vicinity of 2 eV. However, the peak heights increase and shift towards lower energy with increase in Cu content. Further static dielectric constant, refractive index and reflectivity increase and the optical band gap decreases with increase in Cu concentration. The calculated optical band gap is more close to the experimental value for Cu0.25As2S3 configuration. The comparison of optical constants shows that Cu0.25As2S3 may be as good choice as Ag0.25As2S3 for optical applications.This article is protected by copyright. All rights reserved.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79755501","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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