This work was supported by the National Science Foundation through the Division of Materials Research under NSF DMR-1726213.
这项工作得到了美国国家科学基金会材料研究部在NSF DMR-1726213的支持。
{"title":"A pathway towards high throughput Quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSₓSe₁₋ₓ","authors":"D. Wines, Kayahan Saritas, C. Ataca","doi":"10.13016/M2UVJO-QHHM","DOIUrl":"https://doi.org/10.13016/M2UVJO-QHHM","url":null,"abstract":"This work was supported by the National Science Foundation through the Division of Materials Research under NSF \u0000DMR-1726213.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81738595","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}
Pub Date : 2021-04-16DOI: 10.21203/rs.3.rs-926972/v1
S. Levchenko, Yaqiong Zhong, Xiaojuan Hu, Debalaya Sarker, Qingrui Xia, Liangliang Xu, Chao Yang, Zhongkang Han, J. Cui
Thermoelectric (TE) materials are among very few sustainable yet feasible energy solutions of present time. This huge promise of energy harvesting is contingent on identifying/designing materials having higher efficiency than presently available ones. However, due to the vastness of the chemical space of materials, only its small fraction was scanned experimentally and/or computationally so far. Employing a compressed-sensing based symbolic regression in an active-learning framework, we have not only identified a trend in materials’ compositions for superior TE performance, but have also predicted and experimentally synthesized several extremely high performing novel TE materials. Among these, we found polycrystalline p-type Cu0.45Ag0.55GaTe2 to possess an experimental figure of merit as high as ~2.8 at 827 K. This is a breakthrough in the field, because all previously known thermoelectric materials with a comparable figure of merit are either unstable or much more difficult to synthesize, rendering them unusable in large-scale applications. The presented methodology demonstrates the importance and tremendous potential of physically informed descriptors in material science, in particular for relatively small data sets typically available from experiments at well-controlled conditions.
{"title":"Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit","authors":"S. Levchenko, Yaqiong Zhong, Xiaojuan Hu, Debalaya Sarker, Qingrui Xia, Liangliang Xu, Chao Yang, Zhongkang Han, J. Cui","doi":"10.21203/rs.3.rs-926972/v1","DOIUrl":"https://doi.org/10.21203/rs.3.rs-926972/v1","url":null,"abstract":"\u0000 Thermoelectric (TE) materials are among very few sustainable yet feasible energy solutions of present time. This huge promise of energy harvesting is contingent on identifying/designing materials having higher efficiency than presently available ones. However, due to the vastness of the chemical space of materials, only its small fraction was scanned experimentally and/or computationally so far. Employing a compressed-sensing based symbolic regression in an active-learning framework, we have not only identified a trend in materials’ compositions for superior TE performance, but have also predicted and experimentally synthesized several extremely high performing novel TE materials. Among these, we found polycrystalline p-type Cu0.45Ag0.55GaTe2 to possess an experimental figure of merit as high as ~2.8 at 827 K. This is a breakthrough in the field, because all previously known thermoelectric materials with a comparable figure of merit are either unstable or much more difficult to synthesize, rendering them unusable in large-scale applications. The presented methodology demonstrates the importance and tremendous potential of physically informed descriptors in material science, in particular for relatively small data sets typically available from experiments at well-controlled conditions.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86111548","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}
We propose and demonstrate that thermal laser evaporation can be applied to all solid, non-radioactive elements in the periodic table. By depositing thin films, we achieve growth rates exceeding 1 angstrom/s with output laser powers less than 500 W, using identical beam parameters for many different elements. The source temperature is found to vary linearly with laser power within the examined power range. High growth rates are possible using free-standing sources for most of the elements tested, eliminating the need for crucibles.
{"title":"Thermal laser evaporation of elements from across the periodic table","authors":"Thomas J. Smart, J. Mannhart, W. Braun","doi":"10.2351/7.0000348","DOIUrl":"https://doi.org/10.2351/7.0000348","url":null,"abstract":"We propose and demonstrate that thermal laser evaporation can be applied to all solid, non-radioactive elements in the periodic table. By depositing thin films, we achieve growth rates exceeding 1 angstrom/s with output laser powers less than 500 W, using identical beam parameters for many different elements. The source temperature is found to vary linearly with laser power within the examined power range. High growth rates are possible using free-standing sources for most of the elements tested, eliminating the need for crucibles.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81015596","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}
Perpendicularly magnetized films showing small saturation magnetization, $M_mathrm{s}$, are essential for spin-transfer-torque writing type magnetoresistive random access memories, STT-MRAMs. An intermetallic compound, {(Mn-Cr)AlGe} of the Cu$_2$Sb-type crystal structure was investigated, in this study, as a material showing the low $M_mathrm{s}$ ($sim 300$ kA/m) and high-perpendicular magnetic anisotropy, $K_mathrm{u}$. The layer thickness dependence of $K_mathrm{u}$ and effects of Mg-insertion layers at top and bottom (Mn-Cr)AlGe$|$MgO interfaces were studied in film samples fabricated onto thermally oxidized silicon substrates to realize high-$K_mathrm{u}$ in the thickness range of a few nanometer. Optimum Mg-insertion thicknesses were 1.4 and 3.0 nm for the bottom and the top interfaces, respectively, which were relatively thick compared to results in similar insertion effect investigations on magnetic tunnel junctions reported in previous studies. The cross-sectional transmission electron microscope images revealed that the Mg-insertion layers acted as barriers to interdiffusion of Al-atoms as well as oxidization from the MgO layers. The values of $K_mathrm{u}$ were about $7 times 10^5$ and $2 times 10^5$ J/m$^3$ at room temperature for 5 and 3 nm-thick (Mn-Cr)AlGe films, respectively, with the optimum Mg-insertion thicknesses. The $K_mathrm{u}$ at a few nanometer thicknesses is comparable or higher than those reported in perpendicularly magnetized CoFeB films which are conventionally used in MRAMs, while the $M_mathrm{s}$ value is one third or less smaller than those of the CoFeB films. The developed (Mn-Cr)AlGe films are promising from the viewpoint of not only the magnetic properties, but also the compatibility to the silicon process in the film fabrication.
{"title":"Perpendicular magnetic anisotropy in ultra-thin Cu2Sb-type (Mn–Cr)AlGe films fabricated onto thermally oxidized silicon substrates","authors":"T. Kubota, K. Ito, R. Umetsu, K. Takanashi","doi":"10.1063/5.0049899","DOIUrl":"https://doi.org/10.1063/5.0049899","url":null,"abstract":"Perpendicularly magnetized films showing small saturation magnetization, $M_mathrm{s}$, are essential for spin-transfer-torque writing type magnetoresistive random access memories, STT-MRAMs. An intermetallic compound, {(Mn-Cr)AlGe} of the Cu$_2$Sb-type crystal structure was investigated, in this study, as a material showing the low $M_mathrm{s}$ ($sim 300$ kA/m) and high-perpendicular magnetic anisotropy, $K_mathrm{u}$. The layer thickness dependence of $K_mathrm{u}$ and effects of Mg-insertion layers at top and bottom (Mn-Cr)AlGe$|$MgO interfaces were studied in film samples fabricated onto thermally oxidized silicon substrates to realize high-$K_mathrm{u}$ in the thickness range of a few nanometer. Optimum Mg-insertion thicknesses were 1.4 and 3.0 nm for the bottom and the top interfaces, respectively, which were relatively thick compared to results in similar insertion effect investigations on magnetic tunnel junctions reported in previous studies. The cross-sectional transmission electron microscope images revealed that the Mg-insertion layers acted as barriers to interdiffusion of Al-atoms as well as oxidization from the MgO layers. The values of $K_mathrm{u}$ were about $7 times 10^5$ and $2 times 10^5$ J/m$^3$ at room temperature for 5 and 3 nm-thick (Mn-Cr)AlGe films, respectively, with the optimum Mg-insertion thicknesses. The $K_mathrm{u}$ at a few nanometer thicknesses is comparable or higher than those reported in perpendicularly magnetized CoFeB films which are conventionally used in MRAMs, while the $M_mathrm{s}$ value is one third or less smaller than those of the CoFeB films. The developed (Mn-Cr)AlGe films are promising from the viewpoint of not only the magnetic properties, but also the compatibility to the silicon process in the film fabrication.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80009358","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}
Pub Date : 2021-03-11DOI: 10.21203/RS.3.RS-278534/V1
J. Gim, Alden Koch, L. Otter, B. Savitzky, S. Erland, L. Estroff, Dorrit Jacob, R. Hovden
A pearl’s distinguished beauty and toughness is attributable to the periodic stacking of aragonite tablets known as nacre. Nacre is a naturally occurring mesocrystal that remarkably arises in the absence of translational symmetry. Gleaning the inspiring biomineral design of a pearl requires quantifying its structural coherence and understanding the stochastic processes that govern formation. By characterizing the entire structure of pearls (~3 mm) in cross-section at high resolution, we show nacre is a medium-range mesocrystal formed through nanoparticle assembly processes. Self-correcting growth mechanisms actively remedy disorder and topological defects of the tablets and act as a countervailing force to paracrystallinity (i.e. long-range disorder). Nacre has a correlation length of roughly 16 tablets (~5.5 µm) despite persistent fluctuations and topological defects. For longer distances (> 25 tablets, ~8.5 µm), the frequency spectrum of nacre tablets follows f-1.5 behavior suggesting growth is coupled to external stochastic processes—a universality found across disparate natural phenomena which now includes pearls.
{"title":"The Mesoscale Crystallinity of Nacreous Pearls","authors":"J. Gim, Alden Koch, L. Otter, B. Savitzky, S. Erland, L. Estroff, Dorrit Jacob, R. Hovden","doi":"10.21203/RS.3.RS-278534/V1","DOIUrl":"https://doi.org/10.21203/RS.3.RS-278534/V1","url":null,"abstract":"\u0000 A pearl’s distinguished beauty and toughness is attributable to the periodic stacking of aragonite tablets known as nacre. Nacre is a naturally occurring mesocrystal that remarkably arises in the absence of translational symmetry. Gleaning the inspiring biomineral design of a pearl requires quantifying its structural coherence and understanding the stochastic processes that govern formation. By characterizing the entire structure of pearls (~3 mm) in cross-section at high resolution, we show nacre is a medium-range mesocrystal formed through nanoparticle assembly processes. Self-correcting growth mechanisms actively remedy disorder and topological defects of the tablets and act as a countervailing force to paracrystallinity (i.e. long-range disorder). Nacre has a correlation length of roughly 16 tablets (~5.5 µm) despite persistent fluctuations and topological defects. For longer distances (> 25 tablets, ~8.5 µm), the frequency spectrum of nacre tablets follows f-1.5 behavior suggesting growth is coupled to external stochastic processes—a universality found across disparate natural phenomena which now includes pearls.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79239399","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}
Pub Date : 2021-02-01DOI: 10.13140/RG.2.2.28625.45923
Junyang He, N. Admal
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various manufacturing processes. To this end, we present a computationally efficient framework to describe the co-evolution of bulk plasticity and GBs. We represent GBs as diffused geometrically necessary dislocations, whose evolution describes GB plasticity. Under this representation, the evolution of GBs and bulk plasticity can be described in unison using the evolution equation for the plastic deformation gradient, an equation central to classical crystal plasticity theories. In addition, we outline a method to introduce a synthetic potential to drive migration of a flat GB within our diffuse-interface framework. We validate the framework by simulating the evolution of a triple junction, and demonstrate its computational efficiency. We further leverage this framework to study the migration of a flat GB driven by a potential difference, subject to different sets of available slip systems and mechanical boundary conditions.
{"title":"Polycrystal plasticity and grain boundary evolution: A unified dislocation-based diffuse-interface approach","authors":"Junyang He, N. Admal","doi":"10.13140/RG.2.2.28625.45923","DOIUrl":"https://doi.org/10.13140/RG.2.2.28625.45923","url":null,"abstract":"Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various manufacturing processes. To this end, we present a computationally efficient framework to describe the co-evolution of bulk plasticity and GBs. We represent GBs as diffused geometrically necessary dislocations, whose evolution describes GB plasticity. Under this representation, the evolution of GBs and bulk plasticity can be described in unison using the evolution equation for the plastic deformation gradient, an equation central to classical crystal plasticity theories. In addition, we outline a method to introduce a synthetic potential to drive migration of a flat GB within our diffuse-interface framework. We validate the framework by simulating the evolution of a triple junction, and demonstrate its computational efficiency. We further leverage this framework to study the migration of a flat GB driven by a potential difference, subject to different sets of available slip systems and mechanical boundary conditions.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80603569","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}
Pub Date : 2021-02-01DOI: 10.13140/RG.2.2.27993.54881
Jaekwang Kim, M. Jacobs, S. Osher, N. Admal
One of the most important aims of grain boundary modeling is to predict the evolution of a large collection of grains in phenomena such as abnormal grain growth, coupled grain boundary motion, and recrystallization that occur under extreme thermomechanical loads. A unified framework to study the coevolution of grain boundaries with bulk plasticity has recently been developed by Admal et al. (2018), which is based on modeling grain boundaries as continuum dislocations governed by an energy based on the Kobayashi--Warren--Carter (KWC) model (Kobayashi et al., 1998, 2000). While the resulting unified model demonstrates coupled grain boundary motion and polygonization (seen in recrystallization), it is restricted to grain boundary energies of the Read--Shockley type, which applies only to small misorientation angles. In addition, the implementation of the unified model using finite elements inherits the computational challenges of the KWC model that originate from the singular diffusive nature of its governing equations. The main goal of this study is to generalize the KWC functional to grain boundary energies beyond the Read--Shockley-type that respect the bicrystallography of grain boundaries. The computational challenges of the KWC model are addressed by developing a thresholding method that relies on a primal dual algorithm and the fast marching method, resulting in an O(NlogN) algorithm, where N is the number of grid points. We validate the model by demonstrating the Herring angle relation, followed by a study of the grain microstructure evolution in a two-dimensional face-centered cubic copper polycrystal with crystal symmetry-invariant grain boundary energy data obtained from the lattice matching method of Runnels et al. (2016a,b).
晶界建模最重要的目的之一是预测在极端热机械载荷下发生的异常晶粒生长、耦合晶界运动和再结晶等现象中大量晶粒的演化。Admal等人(2018)最近开发了一个统一的框架来研究晶界与体塑性的共同演化，该框架基于将晶界建模为由基于Kobayashi- Warren- Carter (KWC)模型的能量控制的连续位错(Kobayashi et al.， 1998,2000)。虽然所得的统一模型显示了耦合的晶界运动和多边形化(见于再结晶)，但它仅限于Read- Shockley类型的晶界能量，这仅适用于小的取向偏差角。此外，使用有限元的统一模型的实现继承了KWC模型的计算挑战，这些挑战源于其控制方程的奇异扩散性质。本研究的主要目的是将KWC泛函推广到考虑晶界双晶学的Read—shockley型之外的晶界能。KWC模型的计算挑战通过开发一种阈值方法来解决，该方法依赖于原始对偶算法和快速前进方法，从而产生O(NlogN)算法，其中N是网格点的数量。我们通过展示Herring角关系验证了该模型，然后利用Runnels等人(2016a,b)的晶格匹配方法获得的晶体对称性不变晶界能量数据，研究了二维面心立方铜多晶的晶粒微观结构演变。
{"title":"A crystal symmetry-invariant Kobayashi--Warren--Carter grain boundary model and its implementation using a thresholding algorithm","authors":"Jaekwang Kim, M. Jacobs, S. Osher, N. Admal","doi":"10.13140/RG.2.2.27993.54881","DOIUrl":"https://doi.org/10.13140/RG.2.2.27993.54881","url":null,"abstract":"One of the most important aims of grain boundary modeling is to predict the evolution of a large collection of grains in phenomena such as abnormal grain growth, coupled grain boundary motion, and recrystallization that occur under extreme thermomechanical loads. A unified framework to study the coevolution of grain boundaries with bulk plasticity has recently been developed by Admal et al. (2018), which is based on modeling grain boundaries as continuum dislocations governed by an energy based on the Kobayashi--Warren--Carter (KWC) model (Kobayashi et al., 1998, 2000). While the resulting unified model demonstrates coupled grain boundary motion and polygonization (seen in recrystallization), it is restricted to grain boundary energies of the Read--Shockley type, which applies only to small misorientation angles. In addition, the implementation of the unified model using finite elements inherits the computational challenges of the KWC model that originate from the singular diffusive nature of its governing equations. The main goal of this study is to generalize the KWC functional to grain boundary energies beyond the Read--Shockley-type that respect the bicrystallography of grain boundaries. The computational challenges of the KWC model are addressed by developing a thresholding method that relies on a primal dual algorithm and the fast marching method, resulting in an O(NlogN) algorithm, where N is the number of grid points. We validate the model by demonstrating the Herring angle relation, followed by a study of the grain microstructure evolution in a two-dimensional face-centered cubic copper polycrystal with crystal symmetry-invariant grain boundary energy data obtained from the lattice matching method of Runnels et al. (2016a,b).","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84450833","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}
Ceramic $BiFeO_{3}$ samples were prepared by rapid sintering at $880^OC$. Two compositions were examined. A $56/44 Bi_{2}O_{3}/Fe_{2}O_{3} mole%$ composition and a $56Bi_{2}O_{3}cdot44Fe_{2}O_{3}+6.5wt%,NaCl$ composition. The samples were heat treated at different times up to $8$ minutes and the phase content was examined as a function of the time using XRD measurements and analysis. It was demonstrated that using both compositions, maximum $BiFeO_{3}$ phase content is obtained after $3.5$ minutes. In the former approximately $50%$ of the material transformed to $BiFeO_{3}$ while in the latter $98.5%$.
{"title":"Sintering BFO targets for sputtering","authors":"G. Orr, A. Goryachev, G. Golan","doi":"10.34049/bcc.52.C.0047","DOIUrl":"https://doi.org/10.34049/bcc.52.C.0047","url":null,"abstract":"Ceramic $BiFeO_{3}$ samples were prepared by rapid sintering at $880^OC$. Two compositions were examined. A $56/44 Bi_{2}O_{3}/Fe_{2}O_{3} mole%$ composition and a $56Bi_{2}O_{3}cdot44Fe_{2}O_{3}+6.5wt%,NaCl$ composition. The samples were heat treated at different times up to $8$ minutes and the phase content was examined as a function of the time using XRD measurements and analysis. It was demonstrated that using both compositions, maximum $BiFeO_{3}$ phase content is obtained after $3.5$ minutes. In the former approximately $50%$ of the material transformed to $BiFeO_{3}$ while in the latter $98.5%$.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74384152","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}
Pub Date : 2020-12-16DOI: 10.1080/15567036.2020.1820628
Intekhab Alam, Md Ali Ashraf
SCAPS 1-D was used for the simulation of lead-free environmentally benign methylammonium tin-iodide (CH3NH3SnI3) based solar cell. Indium sulphide (In2S3) was utilized as the electron transport layer (ETL) for its high carrier mobility and optimized band structure, unlike traditional titanium oxide (TiO2) ETL. Traditional expensive spiro-OMeTAD (C81H68N4O8) and cheaper cuprous thiocyanate (CuSCN) were utilized alternatively as hole transport layer (HTL) to observe the effect of different HTL on cell performance. We investigated the trend in electrical measurements by altering parameters such as thickness, defect density, valence band (VB) effective density of state and bandgap of the absorber layer, interfacial trap densities and defect density of ETL. At optimum condition, the device revealed the highest efficiency of 18.45% for CuSCN (HTL) and 19.32% for spiro-OMeTAD (HTL) configuration. The effect of working temperature, the wavelength of light and band-to-band radiative recombination rate was also observed for both configurations. All these simulation results will help to fabricate eco-friendly high-efficiency perovskite solar cell by replacing the commonly used toxic lead-based perovskite.
{"title":"Effect of different device parameters on tin-based perovskite solar cell coupled with In2S3 electron transport layer and CuSCN and Spiro-OMeTAD alternative hole transport layers for high-efficiency performance","authors":"Intekhab Alam, Md Ali Ashraf","doi":"10.1080/15567036.2020.1820628","DOIUrl":"https://doi.org/10.1080/15567036.2020.1820628","url":null,"abstract":"SCAPS 1-D was used for the simulation of lead-free environmentally benign methylammonium tin-iodide (CH3NH3SnI3) based solar cell. Indium sulphide (In2S3) was utilized as the electron transport layer (ETL) for its high carrier mobility and optimized band structure, unlike traditional titanium oxide (TiO2) ETL. Traditional expensive spiro-OMeTAD (C81H68N4O8) and cheaper cuprous thiocyanate (CuSCN) were utilized alternatively as hole transport layer (HTL) to observe the effect of different HTL on cell performance. We investigated the trend in electrical measurements by altering parameters such as thickness, defect density, valence band (VB) effective density of state and bandgap of the absorber layer, interfacial trap densities and defect density of ETL. At optimum condition, the device revealed the highest efficiency of 18.45% for CuSCN (HTL) and 19.32% for spiro-OMeTAD (HTL) configuration. The effect of working temperature, the wavelength of light and band-to-band radiative recombination rate was also observed for both configurations. All these simulation results will help to fabricate eco-friendly high-efficiency perovskite solar cell by replacing the commonly used toxic lead-based perovskite.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85013049","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}
Pub Date : 2020-12-14DOI: 10.1103/PhysRevB.103.195436
J. G. Mchugh, P. Mouratidis, K. Jolley
The ripplocation is a crystallographic defect which is unique to layered materials, combining nanocale delamination with the crystallographic slip of a basal dislocation. Here, we have studied basal dislocations and ripplocations using analytical and computational techniques. Expressions for the energetic and structural scaling factors of surface ripplocations are derived, which are in close correspondence to the physics of a classical carpet ruck. Our simulations demonstrate that the lowest-energy structure of dislocation pile-ups in layered materials is the ripplocation, while large dislocation pile-ups in bulk graphite demonstrate multilayer delamination, curvature and voids. This can provide a concise explanation for the large volumetric expansion seen in irradiated graphite.
{"title":"Ripplocations in layered materials: Sublinear scaling and basal climb","authors":"J. G. Mchugh, P. Mouratidis, K. Jolley","doi":"10.1103/PhysRevB.103.195436","DOIUrl":"https://doi.org/10.1103/PhysRevB.103.195436","url":null,"abstract":"The ripplocation is a crystallographic defect which is unique to layered materials, combining nanocale delamination with the crystallographic slip of a basal dislocation. Here, we have studied basal dislocations and ripplocations using analytical and computational techniques. Expressions for the energetic and structural scaling factors of surface ripplocations are derived, which are in close correspondence to the physics of a classical carpet ruck. Our simulations demonstrate that the lowest-energy structure of dislocation pile-ups in layered materials is the ripplocation, while large dislocation pile-ups in bulk graphite demonstrate multilayer delamination, curvature and voids. This can provide a concise explanation for the large volumetric expansion seen in irradiated graphite.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81926936","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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