We fabricated the electron-only devices (EODs) based on tris-(8-hydroxyquinoline) aluminum (Alq3) as an electron transport layer (ETL) with the structure of ITO/Alq3 as ETL/LiF/Al and the devices were exposed under the normal ambient for various time periods of aging. The EODs after 6 hrs of aging showed the higher electron current density (1.516 mA/cm2 at 4 V, 3.472 mA/cm2 at 6V, and 6.443 mA/cm2 at 8V) when compared to that (0.406 mA/cm2 at 4V, 0.582 mA/cm2 at 6V, and 5.18 mA/cm2 at 8V) of pristine EOD device. The TRPL spectra of pristine and aged (under the normal ambient) Alq3 samples show the decrease of PL decay lifetimes as the aging period increases, which is consistent with the decreased device performances of the further aged devices. The improved device electrical performance of the 6 hrs aged EODs may be attributed to the improved interface properties in the device upon biasing of the pristine device. It is reported that upon aging the luminescent quencher (carbonyl group) formed in the Alq3 i...
{"title":"Improved performance in the aged electron-only devices based on tris-(8-hydroxyquinoline) aluminum thin film as electron transport layer for OLED applications","authors":"Gnyaneshwar Dasi, R. Ramarajan, K. Thangaraju","doi":"10.1063/1.5113050","DOIUrl":"https://doi.org/10.1063/1.5113050","url":null,"abstract":"We fabricated the electron-only devices (EODs) based on tris-(8-hydroxyquinoline) aluminum (Alq3) as an electron transport layer (ETL) with the structure of ITO/Alq3 as ETL/LiF/Al and the devices were exposed under the normal ambient for various time periods of aging. The EODs after 6 hrs of aging showed the higher electron current density (1.516 mA/cm2 at 4 V, 3.472 mA/cm2 at 6V, and 6.443 mA/cm2 at 8V) when compared to that (0.406 mA/cm2 at 4V, 0.582 mA/cm2 at 6V, and 5.18 mA/cm2 at 8V) of pristine EOD device. The TRPL spectra of pristine and aged (under the normal ambient) Alq3 samples show the decrease of PL decay lifetimes as the aging period increases, which is consistent with the decreased device performances of the further aged devices. The improved device electrical performance of the 6 hrs aged EODs may be attributed to the improved interface properties in the device upon biasing of the pristine device. It is reported that upon aging the luminescent quencher (carbonyl group) formed in the Alq3 i...","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85055716","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}
Electrochemically inert graphene and h-BN can be made ‘active’ for hydrogen evolution reaction (HER) by forming a heterojunction between their 1D nanoribbons in zigzag configuration with mono-hydrogenated edges. We report here density functional theory (DFT) based first principles investigation of this novel system, where the C-atom at a particular site in the heterojunction region serves as active site. A systematic study has been carried out by changing the position and number of C-C and B-N units in the hetero nanoribbon of fixed width. Both odd and even number of width ribbons have been taken into consideration, in order to study the HER catalytic ability as a function of the ribbon width. Finally the catalyzing effect of various ribbons with different composition of C-C and B-N units has been demonstrated by free energy profile analysis.Electrochemically inert graphene and h-BN can be made ‘active’ for hydrogen evolution reaction (HER) by forming a heterojunction between their 1D nanoribbons in zigzag configuration with mono-hydrogenated edges. We report here density functional theory (DFT) based first principles investigation of this novel system, where the C-atom at a particular site in the heterojunction region serves as active site. A systematic study has been carried out by changing the position and number of C-C and B-N units in the hetero nanoribbon of fixed width. Both odd and even number of width ribbons have been taken into consideration, in order to study the HER catalytic ability as a function of the ribbon width. Finally the catalyzing effect of various ribbons with different composition of C-C and B-N units has been demonstrated by free energy profile analysis.
{"title":"Exploring HER activity on zigzag graphene/h-BN hetero nanoribbon","authors":"Tisita Das, G. P. Das","doi":"10.1063/1.5112944","DOIUrl":"https://doi.org/10.1063/1.5112944","url":null,"abstract":"Electrochemically inert graphene and h-BN can be made ‘active’ for hydrogen evolution reaction (HER) by forming a heterojunction between their 1D nanoribbons in zigzag configuration with mono-hydrogenated edges. We report here density functional theory (DFT) based first principles investigation of this novel system, where the C-atom at a particular site in the heterojunction region serves as active site. A systematic study has been carried out by changing the position and number of C-C and B-N units in the hetero nanoribbon of fixed width. Both odd and even number of width ribbons have been taken into consideration, in order to study the HER catalytic ability as a function of the ribbon width. Finally the catalyzing effect of various ribbons with different composition of C-C and B-N units has been demonstrated by free energy profile analysis.Electrochemically inert graphene and h-BN can be made ‘active’ for hydrogen evolution reaction (HER) by forming a heterojunction between their 1D nanoribbons in zigzag configuration with mono-hydrogenated edges. We report here density functional theory (DFT) based first principles investigation of this novel system, where the C-atom at a particular site in the heterojunction region serves as active site. A systematic study has been carried out by changing the position and number of C-C and B-N units in the hetero nanoribbon of fixed width. Both odd and even number of width ribbons have been taken into consideration, in order to study the HER catalytic ability as a function of the ribbon width. Finally the catalyzing effect of various ribbons with different composition of C-C and B-N units has been demonstrated by free energy profile analysis.","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82428311","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}
Pushkar Mishra, Deobrat Singh, Y. Sonvane, Sanjeev K. Gupta
2D monolayer BAs system has very interesting properties due to high thermal conductivity and bipolar magnetic property which is good candidates for spintronic devices. 2D BAs based electronic device however, are found to degrade upon exposure to air. In this paper, we have discussed the stability of atomic level of 2D BAs system in the terms of its interaction with oxygen (O2) molecule. Our calculations based on density functional theory suggest that the O2 molecule could spontaneously dissociate on the surface of monolayer BAs system. During the dissociation process it shows exothermic reaction and exothermic energy is 2.60 eV. The electronic band gap without and with O2 molecule are 0.77 eV and 0.68 eV with direct band gap. From the optical study it is found that, in pure BAs the higher absorption of photon energy in UV region but in oxygen adsorbed BAs higher absorption of photon energy shifted in IR as well as visible region. According to that, oxidized surface of monolayer BAs based electronic devices is slightly degradation in air.2D monolayer BAs system has very interesting properties due to high thermal conductivity and bipolar magnetic property which is good candidates for spintronic devices. 2D BAs based electronic device however, are found to degrade upon exposure to air. In this paper, we have discussed the stability of atomic level of 2D BAs system in the terms of its interaction with oxygen (O2) molecule. Our calculations based on density functional theory suggest that the O2 molecule could spontaneously dissociate on the surface of monolayer BAs system. During the dissociation process it shows exothermic reaction and exothermic energy is 2.60 eV. The electronic band gap without and with O2 molecule are 0.77 eV and 0.68 eV with direct band gap. From the optical study it is found that, in pure BAs the higher absorption of photon energy in UV region but in oxygen adsorbed BAs higher absorption of photon energy shifted in IR as well as visible region. According to that, oxidized surface of monolayer BAs based electronic device...
{"title":"Study of stability of 2D boron arsenide in air at atomic level","authors":"Pushkar Mishra, Deobrat Singh, Y. Sonvane, Sanjeev K. Gupta","doi":"10.1063/1.5112995","DOIUrl":"https://doi.org/10.1063/1.5112995","url":null,"abstract":"2D monolayer BAs system has very interesting properties due to high thermal conductivity and bipolar magnetic property which is good candidates for spintronic devices. 2D BAs based electronic device however, are found to degrade upon exposure to air. In this paper, we have discussed the stability of atomic level of 2D BAs system in the terms of its interaction with oxygen (O2) molecule. Our calculations based on density functional theory suggest that the O2 molecule could spontaneously dissociate on the surface of monolayer BAs system. During the dissociation process it shows exothermic reaction and exothermic energy is 2.60 eV. The electronic band gap without and with O2 molecule are 0.77 eV and 0.68 eV with direct band gap. From the optical study it is found that, in pure BAs the higher absorption of photon energy in UV region but in oxygen adsorbed BAs higher absorption of photon energy shifted in IR as well as visible region. According to that, oxidized surface of monolayer BAs based electronic devices is slightly degradation in air.2D monolayer BAs system has very interesting properties due to high thermal conductivity and bipolar magnetic property which is good candidates for spintronic devices. 2D BAs based electronic device however, are found to degrade upon exposure to air. In this paper, we have discussed the stability of atomic level of 2D BAs system in the terms of its interaction with oxygen (O2) molecule. Our calculations based on density functional theory suggest that the O2 molecule could spontaneously dissociate on the surface of monolayer BAs system. During the dissociation process it shows exothermic reaction and exothermic energy is 2.60 eV. The electronic band gap without and with O2 molecule are 0.77 eV and 0.68 eV with direct band gap. From the optical study it is found that, in pure BAs the higher absorption of photon energy in UV region but in oxygen adsorbed BAs higher absorption of photon energy shifted in IR as well as visible region. According to that, oxidized surface of monolayer BAs based electronic device...","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84391814","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}
SnO2 QDs based optical sensing is realized by exploiting its photoluminescence properties. Simple sol-gel wet chemical process is used for preparing metal oxide nanoparticle. Crystalline particles of average size of 2.3 nm, equivalent to Bohr exciton radius of SnO2, are determined from transmission electron microscopy and X-ray diffraction studies. Prevalent defects, mainly oxygen are characterized using the Raman spectroscopy and photoluminescence measurements. Optical sensor study is carried out by measuring variation in photoluminescence with and without exposure of ammonia in the form of ammonia solution. The photoluminescence spectra of SnO2 upon the UV (325 nm) illumination show a drastic increase in the intensity in the presence of ammonia. A non uniform response by different oxygen vacancies towards ammonia provides a new insight for the understanding of the gas sensing mechanism. A good selectivity in sensing for ammonia is also been recorded by repeating the experiment with acetone.SnO2 QDs based optical sensing is realized by exploiting its photoluminescence properties. Simple sol-gel wet chemical process is used for preparing metal oxide nanoparticle. Crystalline particles of average size of 2.3 nm, equivalent to Bohr exciton radius of SnO2, are determined from transmission electron microscopy and X-ray diffraction studies. Prevalent defects, mainly oxygen are characterized using the Raman spectroscopy and photoluminescence measurements. Optical sensor study is carried out by measuring variation in photoluminescence with and without exposure of ammonia in the form of ammonia solution. The photoluminescence spectra of SnO2 upon the UV (325 nm) illumination show a drastic increase in the intensity in the presence of ammonia. A non uniform response by different oxygen vacancies towards ammonia provides a new insight for the understanding of the gas sensing mechanism. A good selectivity in sensing for ammonia is also been recorded by repeating the experiment with acetone.
{"title":"Room temperature ammonia sensor using SnO2 quantum dots: An approach toward optical eye","authors":"B. K. Sahu, R. Juine, A. Das","doi":"10.1063/1.5112974","DOIUrl":"https://doi.org/10.1063/1.5112974","url":null,"abstract":"SnO2 QDs based optical sensing is realized by exploiting its photoluminescence properties. Simple sol-gel wet chemical process is used for preparing metal oxide nanoparticle. Crystalline particles of average size of 2.3 nm, equivalent to Bohr exciton radius of SnO2, are determined from transmission electron microscopy and X-ray diffraction studies. Prevalent defects, mainly oxygen are characterized using the Raman spectroscopy and photoluminescence measurements. Optical sensor study is carried out by measuring variation in photoluminescence with and without exposure of ammonia in the form of ammonia solution. The photoluminescence spectra of SnO2 upon the UV (325 nm) illumination show a drastic increase in the intensity in the presence of ammonia. A non uniform response by different oxygen vacancies towards ammonia provides a new insight for the understanding of the gas sensing mechanism. A good selectivity in sensing for ammonia is also been recorded by repeating the experiment with acetone.SnO2 QDs based optical sensing is realized by exploiting its photoluminescence properties. Simple sol-gel wet chemical process is used for preparing metal oxide nanoparticle. Crystalline particles of average size of 2.3 nm, equivalent to Bohr exciton radius of SnO2, are determined from transmission electron microscopy and X-ray diffraction studies. Prevalent defects, mainly oxygen are characterized using the Raman spectroscopy and photoluminescence measurements. Optical sensor study is carried out by measuring variation in photoluminescence with and without exposure of ammonia in the form of ammonia solution. The photoluminescence spectra of SnO2 upon the UV (325 nm) illumination show a drastic increase in the intensity in the presence of ammonia. A non uniform response by different oxygen vacancies towards ammonia provides a new insight for the understanding of the gas sensing mechanism. A good selectivity in sensing for ammonia is also been recorded by repeating the experiment with acetone.","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88924064","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}
Kuntal Maity, S. Ghosh, Mengying Xie, C. Bowen, D. Mandal
Here we report the design of a flexible piezoelectric-pyroelectric nanogenerator (PPNG) where both the active piezoelectric-pyroelectric component and the electrodes were composed of fiber. The active component was made with randomly oriented electrospun PVDF nano-fibers possessing electro-active β– phase. The PPNG exhibits outstanding electricity generation capability in combination with detecting temperature fluctuation. In addition, the piezoelectric and thermal energy harvesting ability of the PPNG paves the way for next generation thermal sensor and self-powered wearable electronics.Here we report the design of a flexible piezoelectric-pyroelectric nanogenerator (PPNG) where both the active piezoelectric-pyroelectric component and the electrodes were composed of fiber. The active component was made with randomly oriented electrospun PVDF nano-fibers possessing electro-active β– phase. The PPNG exhibits outstanding electricity generation capability in combination with detecting temperature fluctuation. In addition, the piezoelectric and thermal energy harvesting ability of the PPNG paves the way for next generation thermal sensor and self-powered wearable electronics.
{"title":"Design of flexible piezoelectric-pyroelectric nanogenerator for self-powered wearable sensor","authors":"Kuntal Maity, S. Ghosh, Mengying Xie, C. Bowen, D. Mandal","doi":"10.1063/1.5113443","DOIUrl":"https://doi.org/10.1063/1.5113443","url":null,"abstract":"Here we report the design of a flexible piezoelectric-pyroelectric nanogenerator (PPNG) where both the active piezoelectric-pyroelectric component and the electrodes were composed of fiber. The active component was made with randomly oriented electrospun PVDF nano-fibers possessing electro-active β– phase. The PPNG exhibits outstanding electricity generation capability in combination with detecting temperature fluctuation. In addition, the piezoelectric and thermal energy harvesting ability of the PPNG paves the way for next generation thermal sensor and self-powered wearable electronics.Here we report the design of a flexible piezoelectric-pyroelectric nanogenerator (PPNG) where both the active piezoelectric-pyroelectric component and the electrodes were composed of fiber. The active component was made with randomly oriented electrospun PVDF nano-fibers possessing electro-active β– phase. The PPNG exhibits outstanding electricity generation capability in combination with detecting temperature fluctuation. In addition, the piezoelectric and thermal energy harvesting ability of the PPNG paves the way for next generation thermal sensor and self-powered wearable electronics.","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"26 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87165075","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}
P. Dubey, M. B. Lawrence, H. Srinivasan, V. Sharma, S. Mitra
Here we have investigated the dynamics of polyvinyl alcohol-borax doped with carbonyl iron (CI) as studied using quasielastic neutron scattering (QENS) technique. Here borax and CI is used as a crosslinker and dopant respectively and D2O used as solvent. The measurements were carried out in the momentum transfer (Q) range of 0.67-1.8 A−1 using MARX spectrometer at DHRUVA, Mumbai. The considered model suitably described the obtained experimental parameters. This model assumes that the hydrogen atoms of polymer chains diffuse in sphere of spherical volume of fixed radius, a, with diffusion coefficient, D. The obtained values of radius of spherical volume, a=2.04 A and diffusion coefficient, Ddoped=0.53×10−5 cm2/sec, are found to be less compared to our earlier study on undoped samples. This study suggests that the incorporation of CI restricts the dynamics of PVA polymer chains.Here we have investigated the dynamics of polyvinyl alcohol-borax doped with carbonyl iron (CI) as studied using quasielastic neutron scattering (QENS) technique. Here borax and CI is used as a crosslinker and dopant respectively and D2O used as solvent. The measurements were carried out in the momentum transfer (Q) range of 0.67-1.8 A−1 using MARX spectrometer at DHRUVA, Mumbai. The considered model suitably described the obtained experimental parameters. This model assumes that the hydrogen atoms of polymer chains diffuse in sphere of spherical volume of fixed radius, a, with diffusion coefficient, D. The obtained values of radius of spherical volume, a=2.04 A and diffusion coefficient, Ddoped=0.53×10−5 cm2/sec, are found to be less compared to our earlier study on undoped samples. This study suggests that the incorporation of CI restricts the dynamics of PVA polymer chains.
{"title":"Dynamics in polyvinyl alcohol-borax based hydrogel doped with carbonyl iron: Quasielastic neutron scattering study","authors":"P. Dubey, M. B. Lawrence, H. Srinivasan, V. Sharma, S. Mitra","doi":"10.1063/1.5112879","DOIUrl":"https://doi.org/10.1063/1.5112879","url":null,"abstract":"Here we have investigated the dynamics of polyvinyl alcohol-borax doped with carbonyl iron (CI) as studied using quasielastic neutron scattering (QENS) technique. Here borax and CI is used as a crosslinker and dopant respectively and D2O used as solvent. The measurements were carried out in the momentum transfer (Q) range of 0.67-1.8 A−1 using MARX spectrometer at DHRUVA, Mumbai. The considered model suitably described the obtained experimental parameters. This model assumes that the hydrogen atoms of polymer chains diffuse in sphere of spherical volume of fixed radius, a, with diffusion coefficient, D. The obtained values of radius of spherical volume, a=2.04 A and diffusion coefficient, Ddoped=0.53×10−5 cm2/sec, are found to be less compared to our earlier study on undoped samples. This study suggests that the incorporation of CI restricts the dynamics of PVA polymer chains.Here we have investigated the dynamics of polyvinyl alcohol-borax doped with carbonyl iron (CI) as studied using quasielastic neutron scattering (QENS) technique. Here borax and CI is used as a crosslinker and dopant respectively and D2O used as solvent. The measurements were carried out in the momentum transfer (Q) range of 0.67-1.8 A−1 using MARX spectrometer at DHRUVA, Mumbai. The considered model suitably described the obtained experimental parameters. This model assumes that the hydrogen atoms of polymer chains diffuse in sphere of spherical volume of fixed radius, a, with diffusion coefficient, D. The obtained values of radius of spherical volume, a=2.04 A and diffusion coefficient, Ddoped=0.53×10−5 cm2/sec, are found to be less compared to our earlier study on undoped samples. This study suggests that the incorporation of CI restricts the dynamics of PVA polymer chains.","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"179 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86384058","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}
Neha Katoch, R. Thakur, Ashok Kumar, P. Ahluwalia, J. Kumar
A first principle study of structural properties, band bending and tuning of schottky barrier height (SBH) of borophene/MoS2 Van der Waals heterostructure has been carried out within the framework of density functional theory (DFT). Studied binding energy shows that the interaction between borophene and MoS2 is weak. Consequently, both borophene and MoS2 are preserving their electronic nature in heterostructure. We have calculated the band bending 0.15 eV for borophene and -0.52 eV for MoS2 in borophene/MoS2 heterostructure which shows that the metal-semiconductor contact is in between p-type borophene and n-type MoS2. On the application of external electric field, tuning of schottky barriers has been achieved and metal-semiconductor contact gets transformed into ohmic contact which is important for the fast performance of electronic devices.A first principle study of structural properties, band bending and tuning of schottky barrier height (SBH) of borophene/MoS2 Van der Waals heterostructure has been carried out within the framework of density functional theory (DFT). Studied binding energy shows that the interaction between borophene and MoS2 is weak. Consequently, both borophene and MoS2 are preserving their electronic nature in heterostructure. We have calculated the band bending 0.15 eV for borophene and -0.52 eV for MoS2 in borophene/MoS2 heterostructure which shows that the metal-semiconductor contact is in between p-type borophene and n-type MoS2. On the application of external electric field, tuning of schottky barriers has been achieved and metal-semiconductor contact gets transformed into ohmic contact which is important for the fast performance of electronic devices.
{"title":"Tuning of Schottky barriers in borophene/MoS2 van der Waals heterostructure by external electric field","authors":"Neha Katoch, R. Thakur, Ashok Kumar, P. Ahluwalia, J. Kumar","doi":"10.1063/1.5113201","DOIUrl":"https://doi.org/10.1063/1.5113201","url":null,"abstract":"A first principle study of structural properties, band bending and tuning of schottky barrier height (SBH) of borophene/MoS2 Van der Waals heterostructure has been carried out within the framework of density functional theory (DFT). Studied binding energy shows that the interaction between borophene and MoS2 is weak. Consequently, both borophene and MoS2 are preserving their electronic nature in heterostructure. We have calculated the band bending 0.15 eV for borophene and -0.52 eV for MoS2 in borophene/MoS2 heterostructure which shows that the metal-semiconductor contact is in between p-type borophene and n-type MoS2. On the application of external electric field, tuning of schottky barriers has been achieved and metal-semiconductor contact gets transformed into ohmic contact which is important for the fast performance of electronic devices.A first principle study of structural properties, band bending and tuning of schottky barrier height (SBH) of borophene/MoS2 Van der Waals heterostructure has been carried out within the framework of density functional theory (DFT). Studied binding energy shows that the interaction between borophene and MoS2 is weak. Consequently, both borophene and MoS2 are preserving their electronic nature in heterostructure. We have calculated the band bending 0.15 eV for borophene and -0.52 eV for MoS2 in borophene/MoS2 heterostructure which shows that the metal-semiconductor contact is in between p-type borophene and n-type MoS2. On the application of external electric field, tuning of schottky barriers has been achieved and metal-semiconductor contact gets transformed into ohmic contact which is important for the fast performance of electronic devices.","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"285 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89355628","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}
Transition metal compounds are widely used in electrochemical energy storage application due to their variable oxidation state. Molybdenum disulfide is one of the important transition metal dichalcogenide, with layered structure similar to graphene. Here we report one-pot synthesis of MoS2/MoO3 nanocomposite for the electrochemical energy storage electrode application. Crystal structure of the as-prepared composite is confirmed by XRD analysis. The achieved maximum specific capacitance for MoS2/MoO3 nanocomposite is 303 F/g at 1 A/g current density. An excellent rate capability of 77.2% is attained at 10 A/g. The enhanced specific capacitance and good capacitive retention is due to the collective contribution from both the material. Hence we propose MoS2/MoO3 nanocomposite as an efficient material for electrochemical energy storage application.Transition metal compounds are widely used in electrochemical energy storage application due to their variable oxidation state. Molybdenum disulfide is one of the important transition metal dichalcogenide, with layered structure similar to graphene. Here we report one-pot synthesis of MoS2/MoO3 nanocomposite for the electrochemical energy storage electrode application. Crystal structure of the as-prepared composite is confirmed by XRD analysis. The achieved maximum specific capacitance for MoS2/MoO3 nanocomposite is 303 F/g at 1 A/g current density. An excellent rate capability of 77.2% is attained at 10 A/g. The enhanced specific capacitance and good capacitive retention is due to the collective contribution from both the material. Hence we propose MoS2/MoO3 nanocomposite as an efficient material for electrochemical energy storage application.
{"title":"One pot synthesis of MoO3/MoS2 composite and investigation on its electrochemical charge storage properties","authors":"Nikhitha Joseph, A. C. Bose","doi":"10.1063/1.5113390","DOIUrl":"https://doi.org/10.1063/1.5113390","url":null,"abstract":"Transition metal compounds are widely used in electrochemical energy storage application due to their variable oxidation state. Molybdenum disulfide is one of the important transition metal dichalcogenide, with layered structure similar to graphene. Here we report one-pot synthesis of MoS2/MoO3 nanocomposite for the electrochemical energy storage electrode application. Crystal structure of the as-prepared composite is confirmed by XRD analysis. The achieved maximum specific capacitance for MoS2/MoO3 nanocomposite is 303 F/g at 1 A/g current density. An excellent rate capability of 77.2% is attained at 10 A/g. The enhanced specific capacitance and good capacitive retention is due to the collective contribution from both the material. Hence we propose MoS2/MoO3 nanocomposite as an efficient material for electrochemical energy storage application.Transition metal compounds are widely used in electrochemical energy storage application due to their variable oxidation state. Molybdenum disulfide is one of the important transition metal dichalcogenide, with layered structure similar to graphene. Here we report one-pot synthesis of MoS2/MoO3 nanocomposite for the electrochemical energy storage electrode application. Crystal structure of the as-prepared composite is confirmed by XRD analysis. The achieved maximum specific capacitance for MoS2/MoO3 nanocomposite is 303 F/g at 1 A/g current density. An excellent rate capability of 77.2% is attained at 10 A/g. The enhanced specific capacitance and good capacitive retention is due to the collective contribution from both the material. Hence we propose MoS2/MoO3 nanocomposite as an efficient material for electrochemical energy storage application.","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77793517","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}
In this report, Proton induced X-ray emission (PIXE) analysis of various elements, functional groups and morphological study on a naturally occurring polymeric fiber are presented. The common name of Ichnocarpus frutescens (IF) in odisha is SUAN NAI and black creeper in English. It is available in India, China, Asia and Australia. It is considered as an important medicinal and fiber plant that belongs to the family of Apocyanaceae. The medicinally important various metal and non-metal elements of the IF stem is investigated using PIXE technique. The result shows that the stem contains multi elements like Si, S, P, Cl, K, Ca, Ti, V, Mn, Fe, Cu and Zn as shown in fig.1, each having different medicinal properties and generally nontoxic in nature. The findings shows that stem of IF can be used for the treatments of various diseases such as cholera, cough, fever, skin trouble, jaundice, measles and headaches, loss of sensation, demulcent, syphilis and purification of bloods. IF fiberis a natural fiber that was extracted from stem by sinking the stem in 4% NaOH solution for a week .So far as our knowledge is concerned, there is no report of PIXE, FTIR, and SEM on fibers of IFplants. Therefore, the study is important, encouraging and confirming the possibilities of IF as an ayurvedic plant for treatment of various diseases because of the presence of various pharmaceutical complexes. These complexes are condensed system of various elements present in the IF stem. FTIR analysis of IF fiber shows that the presence of alcohol, carbonyl, hydrocarbons and halogen groups. It was observed that there is no absorption band around 2260-2200cm−1. This shows that there is no cyanide group (CN) present in the fiber as a result of which it is nontoxic in nature. Morphological analysis, fiber uniformity 2-phase structure of the plant fiber was analyzed using SEM technique.In this report, Proton induced X-ray emission (PIXE) analysis of various elements, functional groups and morphological study on a naturally occurring polymeric fiber are presented. The common name of Ichnocarpus frutescens (IF) in odisha is SUAN NAI and black creeper in English. It is available in India, China, Asia and Australia. It is considered as an important medicinal and fiber plant that belongs to the family of Apocyanaceae. The medicinally important various metal and non-metal elements of the IF stem is investigated using PIXE technique. The result shows that the stem contains multi elements like Si, S, P, Cl, K, Ca, Ti, V, Mn, Fe, Cu and Zn as shown in fig.1, each having different medicinal properties and generally nontoxic in nature. The findings shows that stem of IF can be used for the treatments of various diseases such as cholera, cough, fever, skin trouble, jaundice, measles and headaches, loss of sensation, demulcent, syphilis and purification of bloods. IF fiberis a natural fiber that was...
{"title":"PIXE and FTIR analysis of polymeric solid fiber of Ichnocarpus Frutescens","authors":"S. Rout, B. Mallick, Chhatrapati Pardia","doi":"10.1063/1.5112884","DOIUrl":"https://doi.org/10.1063/1.5112884","url":null,"abstract":"In this report, Proton induced X-ray emission (PIXE) analysis of various elements, functional groups and morphological study on a naturally occurring polymeric fiber are presented. The common name of Ichnocarpus frutescens (IF) in odisha is SUAN NAI and black creeper in English. It is available in India, China, Asia and Australia. It is considered as an important medicinal and fiber plant that belongs to the family of Apocyanaceae. The medicinally important various metal and non-metal elements of the IF stem is investigated using PIXE technique. The result shows that the stem contains multi elements like Si, S, P, Cl, K, Ca, Ti, V, Mn, Fe, Cu and Zn as shown in fig.1, each having different medicinal properties and generally nontoxic in nature. The findings shows that stem of IF can be used for the treatments of various diseases such as cholera, cough, fever, skin trouble, jaundice, measles and headaches, loss of sensation, demulcent, syphilis and purification of bloods. IF fiberis a natural fiber that was extracted from stem by sinking the stem in 4% NaOH solution for a week .So far as our knowledge is concerned, there is no report of PIXE, FTIR, and SEM on fibers of IFplants. Therefore, the study is important, encouraging and confirming the possibilities of IF as an ayurvedic plant for treatment of various diseases because of the presence of various pharmaceutical complexes. These complexes are condensed system of various elements present in the IF stem. FTIR analysis of IF fiber shows that the presence of alcohol, carbonyl, hydrocarbons and halogen groups. It was observed that there is no absorption band around 2260-2200cm−1. This shows that there is no cyanide group (CN) present in the fiber as a result of which it is nontoxic in nature. Morphological analysis, fiber uniformity 2-phase structure of the plant fiber was analyzed using SEM technique.In this report, Proton induced X-ray emission (PIXE) analysis of various elements, functional groups and morphological study on a naturally occurring polymeric fiber are presented. The common name of Ichnocarpus frutescens (IF) in odisha is SUAN NAI and black creeper in English. It is available in India, China, Asia and Australia. It is considered as an important medicinal and fiber plant that belongs to the family of Apocyanaceae. The medicinally important various metal and non-metal elements of the IF stem is investigated using PIXE technique. The result shows that the stem contains multi elements like Si, S, P, Cl, K, Ca, Ti, V, Mn, Fe, Cu and Zn as shown in fig.1, each having different medicinal properties and generally nontoxic in nature. The findings shows that stem of IF can be used for the treatments of various diseases such as cholera, cough, fever, skin trouble, jaundice, measles and headaches, loss of sensation, demulcent, syphilis and purification of bloods. IF fiberis a natural fiber that was...","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"245 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76557068","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}
Hubbard U plays a vital role in ab-initio calculations for strongly correlated materials. Involving an appropriate value of U for advanced techniques like density functional theory (DFT) and dynamical mean field theory (DMFT), can help us to understand various physical properties of these systems. Here, we studied the occupied states of FeSi and CoSi by using DFT+embedded DMFT method. The x-ray photoelectron spectra for both materials are compared with partial density of states (PDOS) for Fe 3d and Co 3d orbitals obtained from DFT+eDMFT. For the study, U has been calculated by using constrained DFT technique. For the calculation of effective Coulomb interaction Ueff, PDOS around the Fermi level (EF) shows negligible participation of 3d states for impurity atoms Fe & Co in FeSi and CoSi, respectively. The d-linearization energy (Ed) is kept as ∼40 eV above EF for this calculation. This plot indicates the appropriate evaluation of Ueff for FeSi and CoSi as ∼4.4 eV and 4.5 eV, respectively. With the computed values of U, DFT+eDMFT method has qualitatively explained the occupied states of both the materials.
{"title":"Studying the electronic structure of FeSi & CoSi by using DFT+DMFT","authors":"P. Dutta, S. Pandey","doi":"10.1063/1.5113186","DOIUrl":"https://doi.org/10.1063/1.5113186","url":null,"abstract":"Hubbard U plays a vital role in ab-initio calculations for strongly correlated materials. Involving an appropriate value of U for advanced techniques like density functional theory (DFT) and dynamical mean field theory (DMFT), can help us to understand various physical properties of these systems. Here, we studied the occupied states of FeSi and CoSi by using DFT+embedded DMFT method. The x-ray photoelectron spectra for both materials are compared with partial density of states (PDOS) for Fe 3d and Co 3d orbitals obtained from DFT+eDMFT. For the study, U has been calculated by using constrained DFT technique. For the calculation of effective Coulomb interaction Ueff, PDOS around the Fermi level (EF) shows negligible participation of 3d states for impurity atoms Fe & Co in FeSi and CoSi, respectively. The d-linearization energy (Ed) is kept as ∼40 eV above EF for this calculation. This plot indicates the appropriate evaluation of Ueff for FeSi and CoSi as ∼4.4 eV and 4.5 eV, respectively. With the computed values of U, DFT+eDMFT method has qualitatively explained the occupied states of both the materials.","PeriodicalId":10874,"journal":{"name":"DAE SOLID STATE PHYSICS SYMPOSIUM 2018","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73057673","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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