Superlattices and Microstructures最新文献

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Polar magneto-optical Kerr effect of reflected light from Graphene/InAs/Graphene/Polyimide/Al structure 石墨烯/InAs/石墨烯/聚酰亚胺/铝结构反射光的极性磁光克尔效应
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107021
Bita Roumi, Reza Abdi-Ghaleh
{"title":"Polar magneto-optical Kerr effect of reflected light from Graphene/InAs/Graphene/Polyimide/Al structure","authors":"Bita Roumi,&nbsp;Reza Abdi-Ghaleh","doi":"10.1016/j.spmi.2021.107021","DOIUrl":"10.1016/j.spmi.2021.107021","url":null,"abstract":"<div><p>In this paper, we have numerically investigated the magneto-optical (MO) properties, and figure of merit (FOM) behavior of the reflected light from a layered structure composed of two graphene sheets, an InAs, a Polyimide, and an Aluminum layers with the arrangement of Graphene/InAs/Graphene/Polyimide/Al at the terahertz frequency region. An external magnetic field is applied to the structure along with the light propagation direction to induce the gyrotropic properties of the graphene sheets and the InAs layer. The developed 4 by 4 transfer matrix method is used to study the MO responses including the intensity reflection coefficient, Kerr rotation, and ellipticity angles spectra of the structure. At first, we compared the MO responses of the structures in the presence and absence of two graphene sheets. The results demonstrated that the performance of the structure in the presence of graphene sheets is higher than in the case without graphene sheets. To continue, the effects of applied magnetic field strength, the charge carrier density of graphene, and the InAs layer thickness have been studied for the structure with graphene sheets. The results revealed that the performance of the structure would be controlled and tuned by the investigated parameters.</p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107021"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44437397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Study on strain relaxation in AlGaN/GaN superlattices grown by metal-organic chemical vapor deposition 金属有机化学气相沉积法制备AlGaN/GaN超晶格的应变弛豫研究
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107006
Shixu Yang, Yang Wang, Gaoqiang Deng, Ye Yu, Yunfei Niu, Lidong Zhang, Jiaqi Yu, Chao Lu, Yuantao Zhang
{"title":"Study on strain relaxation in AlGaN/GaN superlattices grown by metal-organic chemical vapor deposition","authors":"Shixu Yang,&nbsp;Yang Wang,&nbsp;Gaoqiang Deng,&nbsp;Ye Yu,&nbsp;Yunfei Niu,&nbsp;Lidong Zhang,&nbsp;Jiaqi Yu,&nbsp;Chao Lu,&nbsp;Yuantao Zhang","doi":"10.1016/j.spmi.2021.107006","DOIUrl":"10.1016/j.spmi.2021.107006","url":null,"abstract":"<div><p><span>In this work, AlGaN/GaN superlattices (SLs) structures were grown on SiC substrates by metal-organic chemical vapor deposition (MOCVD). The influence of AlGaN/GaN period numbers, the ratio of AlGaN thickness to GaN thickness (</span><span><math><mrow><msub><mi>t</mi><mrow><mi>A</mi><mi>l</mi><mi>G</mi><mi>a</mi><mi>N</mi></mrow></msub><mo>/</mo><msub><mi>t</mi><mrow><mi>G</mi><mi>a</mi><mi>N</mi></mrow></msub></mrow></math></span><span><span>), and the Al content on the strain state of AlGaN/GaN SLs are investigated. Moreover, the strain relaxation mechanism of the SLs is analysed. Our results show that the surface roughening, the formation of misfit dislocations and the generation of cracks are all contribute to the strain relaxation of the SLs. Moreover, the main reason cause the formation of cracks in the SLs is the large </span>lattice mismatch<span> between the SLs and the template rather than the large lattice mismatch between the GaN and AlGaN in the SLs. It is worth noting that understanding the strain relaxation mechanism is crucial for the design and fabrication of high-quality optoelectronic devices based on AlGaN/GaN SLs by MOCVD.</span></span></p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107006"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47500875","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations 用于光伏应用的二维五边形SiGeC4纳米片的电子、光学和热电性质:第一性原理计算
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107024
I. Bouziani , Z. Haman , M. Kibbou , I. Essaoudi , A. Ainane , R. Ahuja
{"title":"Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations","authors":"I. Bouziani ,&nbsp;Z. Haman ,&nbsp;M. Kibbou ,&nbsp;I. Essaoudi ,&nbsp;A. Ainane ,&nbsp;R. Ahuja","doi":"10.1016/j.spmi.2021.107024","DOIUrl":"10.1016/j.spmi.2021.107024","url":null,"abstract":"<div><p><span><span>In this theoretical study, based on the density functional theory, we investigate the electronic, optical and </span>thermoelectric properties of SiGeC</span><sub>4</sub><span> nanosheet, within the framework of mBJ-GGA approximation (modified Becke–Johnson generalized gradient approximation). The calculated results indicate that the two-dimensional SiGeC</span><sub>4</sub><span><span><span> compound is energetically, dynamically, thermally and mechanically stable in the pentagonal structure and shows semiconductor character with indirect and moderate bandgap. Also, it is found that this two-dimensional system presents high absorption and low reflectivity<span> as well as high photoconductivity in the visible range. Furthermore, it is shown that the studied compound exhibits good thermoelectric performance with high </span></span>electrical conductivity and </span>Seebeck coefficient. These results render the two-dimensional pentagonal SiGeC</span><sub>4</sub><span> nanosheet as strong absorber layer candidate in the next generation of photovoltaic devices.</span></p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107024"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107024","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48521350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
Transport properties of perovskite-based stannate thin films of La-doped SrSnO3 镧掺杂SrSnO3钙钛矿基锡酸盐薄膜的输运性质
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107028
Y. Kumar , R. Kumar , K. Asokan , R. Meena , R.J. Choudhary , A.P. Singh
{"title":"Transport properties of perovskite-based stannate thin films of La-doped SrSnO3","authors":"Y. Kumar ,&nbsp;R. Kumar ,&nbsp;K. Asokan ,&nbsp;R. Meena ,&nbsp;R.J. Choudhary ,&nbsp;A.P. Singh","doi":"10.1016/j.spmi.2021.107028","DOIUrl":"10.1016/j.spmi.2021.107028","url":null,"abstract":"<div><p>SrSnO<sub>3</sub><span><span> is a potential candidate for the perovskite-structured transparent electrode for many optoelectronic devices, especially for recently developed </span>perovskite solar cells. La-doped SrSnO</span><sub>3</sub><span><span> thin films were deposited using </span>pulsed laser deposition on SrTiO</span><sub>3</sub><span> (STO) substrate to study its structural and electrical properties. This study reveals that Lanthanum<span> is a promising dopant for SrSnO</span></span><sub>3</sub><span>. Results of the Rutherford backscattering experiment showed that the oxygen vacancies are increasing with strain on La doping. X-ray diffraction measurements revealed the increase in strain with La-doping which was the reason for the increase in oxygen vacancies. The charge-neutrality was maintained within the films by the reduction of Sn</span><sup>4+</sup> to Sn<sup>2+</sup><span>. The coexistence of two tin charge states (4+ and 2+) facilitated the hopping mechanism of the conduction. It was observed that La-doping reduced the electrical resistivity by 7 orders of magnitude with no significant change in its structure. Results obtained from X-ray absorption spectra are also consistent with these results.</span></p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107028"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107028","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43348881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Retraction notice to “Two-dimensional GaTe monolayer as a potential gas sensor for SO2 and NO2 with discriminate optical properties” [Superlattices and Microstructures 135C (2019) 106245] “二维栅极单层作为SO2和NO2的潜在气体传感器,具有区别光学性质”的撤回通知[超晶格与微结构135C (2019) 106245]
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107012
Shurooq Sabah Abed Al-Abbas , Musa Kadhim Muhsin , Hamad Rahman Jappor
{"title":"Retraction notice to “Two-dimensional GaTe monolayer as a potential gas sensor for SO2 and NO2 with discriminate optical properties” [Superlattices and Microstructures 135C (2019) 106245]","authors":"Shurooq Sabah Abed Al-Abbas ,&nbsp;Musa Kadhim Muhsin ,&nbsp;Hamad Rahman Jappor","doi":"10.1016/j.spmi.2021.107012","DOIUrl":"10.1016/j.spmi.2021.107012","url":null,"abstract":"","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107012"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107012","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41562464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Influence of charged impurity screening and surface optical phonons on the n=0 Landau level splitting of graphene with polar substrate 带电杂质筛选和表面光学声子对石墨烯极性衬底n=0朗道能级分裂的影响
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107032
W.H. Ji , H.T. Yang , S.L. Ban
{"title":"Influence of charged impurity screening and surface optical phonons on the n=0 Landau level splitting of graphene with polar substrate","authors":"W.H. Ji ,&nbsp;H.T. Yang ,&nbsp;S.L. Ban","doi":"10.1016/j.spmi.2021.107032","DOIUrl":"10.1016/j.spmi.2021.107032","url":null,"abstract":"<div><p>The effect of charged Coulombic impurity screening on the <em>n</em><span> = 0 Landau level splitting of graphene with a polar substrate under a static<span> magnetic field is investigated theoretically considering the electron-phonon Fröhlich interaction from surface optical phonons of the substrate. The screening is improved using a static dielectric function under the random-phase approximation. A method of linear combination operators is adopted to deal with the influence from a magnetic field and a weak electron-phonon coupling theory is used to discuss the effect from the surface optical phonons. It is found that the splitting due to phonons can be broadened by the charged impurity screening and the broadening increases as increasing of the magnetic field. Our results may provide a possible way to enlarge the energy gap of monolayer graphene.</span></span></p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107032"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46223286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Large gap two-dimensional topological insulators with prominent Rashba effect in ethynyl functionalized Ⅲ-Bi Buckled-Honeycomb monolayers 具有显著Rashba效应的大间隙二维拓扑绝缘子在乙炔功能化Ⅲ-Bi屈曲蜂窝单层中
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107026
Yonghu Wang , Shuangying Lei , Neng Wan, Hong Yu, Jie Chen
{"title":"Large gap two-dimensional topological insulators with prominent Rashba effect in ethynyl functionalized Ⅲ-Bi Buckled-Honeycomb monolayers","authors":"Yonghu Wang ,&nbsp;Shuangying Lei ,&nbsp;Neng Wan,&nbsp;Hong Yu,&nbsp;Jie Chen","doi":"10.1016/j.spmi.2021.107026","DOIUrl":"10.1016/j.spmi.2021.107026","url":null,"abstract":"<div><p><span>Recently, two-dimensional topological insulators<span> have attracted extensive attention because of their excellent electronic transport performance and easy integration into electronic devices. However, the small bandgap limits their room-temperature application. Based on first-principles calculations, we predict that the ethynyl functionalized GaBi/InBi monolayers are topological insulators with large bandgap (</span></span><span><math><mrow><msub><mi>E</mi><mi>g</mi></msub><mo>=</mo><mn>0.512</mn><mtext></mtext><mi>e</mi><mi>V</mi></mrow></math></span><span>) and significant Rashba SOC effect (</span><span><math><mrow><msub><mi>α</mi><mi>R</mi></msub><mo>=</mo><mn>2.819</mn><mtext> eVÅ</mtext></mrow></math></span>). The topological phases, which originate from <em>s-p</em><sub><em>x,y</em></sub> band inversion induced by chemical bonding, can be maintained within the large-range biaxial strain. Additionally, the <em>h</em><span>-BN is found to be an ideal substrate for the growth of these QSH insulators. These findings indicate that the ethynyl functionalized Ⅲ-Bi monolayers are expected to be candidate materials for spintronics<span> and quantum computing. These findings indicate that the ethynyl functionalized Ⅲ-Bi monolayers are expected to be candidate materials for spintronics and quantum computing.</span></span></p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107026"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107026","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41326587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
One-phonon resonant Raman scattering in a semiconductor nanowire in presence of an external homogeneous electric field 外均匀电场作用下半导体纳米线中的单声子谐振拉曼散射
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107027
Ri Betancourt-Riera , Re Betancourt-Riera , M. Fernández-Lozada , L.A. Ferrer-Moreno , A.D. Sañu-Ginarte
{"title":"One-phonon resonant Raman scattering in a semiconductor nanowire in presence of an external homogeneous electric field","authors":"Ri Betancourt-Riera ,&nbsp;Re Betancourt-Riera ,&nbsp;M. Fernández-Lozada ,&nbsp;L.A. Ferrer-Moreno ,&nbsp;A.D. Sañu-Ginarte","doi":"10.1016/j.spmi.2021.107027","DOIUrl":"10.1016/j.spmi.2021.107027","url":null,"abstract":"<div><p><span>In this work, a theory of one-phonon resonant Raman scattering model for a cylindrical symmetry semiconductor nanowire long enough to be considered infinite in the presence of a homogeneous external electric field in transversal direction to the axis of the nanowire was developed. We considered </span><span><math><mrow><mi>T</mi><mo>=</mo><mn>0</mn><mi>K</mi></mrow></math></span><span> and a nanowire with infinite potential barrier. Moreover, parabolic bands have been assumed; the conduction band<span> being completely empty, and a completely full valence band. Thus, the mathematical expressions of the Raman scattering differential cross section and the Raman efficiency have been obtained. In the case of electron-phonon interaction, the free-standing wire model was used. For the calculation of the electron states a model taking into account the conditions imposed by the electric field was used, which was assumed as valid for weak fields regarding confinement. To illustrate the results, the nanowire made of </span></span><em>GaAs</em> with a zinc-blende-type structure was considered. It was found that the presence of the electric field caused an increase in Raman efficiency. In addition, it was observed that the electric field caused the appearance of singularities in the Raman spectra due to the breaking of the selection rules for the creation and annihilation of the electron-hole pair, and the emission of non-longitudinal optical phonons was also verified.</p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107027"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107027","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41508995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Absorber layer optimisation of copper antimony sulfide thin film photovoltaics using numerical simulation 利用数值模拟优化硫化铜锑薄膜光伏电池的吸收层
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107029
Adeyinka D. Adewoyin
{"title":"Absorber layer optimisation of copper antimony sulfide thin film photovoltaics using numerical simulation","authors":"Adeyinka D. Adewoyin","doi":"10.1016/j.spmi.2021.107029","DOIUrl":"10.1016/j.spmi.2021.107029","url":null,"abstract":"<div><p>Recently, the ternary compound, CuSbS<sub>2</sub><span><span>, has been attracting a lot of interest in developing sustainable photovoltaic energy conversion because of its use as an absorber layer material due to the low toxicity, cost and abundance of constituents in nature. However, the recent conversion efficiencies reported for copper </span>antimony sulfide<span> (CAS) thin-film photovoltaics is still about 3%. Consequently, this research work is geared toward optimising the absorber layer material using numerical modelling and simulation to enhance the device performance. The simulation of the baseline model was achieved using the Solar Cell Capacitance Simulator (SCAPS-1D). Results of the simulation showed good agreement with experimental results. Subsequently, a step by step optimisation was done on the absorber layer. The optimisation process includes the variation of the acceptor concentration at various thicknesses, followed by the electron affinity and the back-contact metal work function. Results showed that the optimal carrier concentration of CuSbS</span></span><sub>2</sub> is<span><math><mrow><mspace></mspace><mn>1</mn><mo>×</mo><msup><mn>10</mn><mn>17</mn></msup><mspace></mspace><mi>c</mi><msup><mi>m</mi><mrow><mo>−</mo><mn>3</mn></mrow></msup></mrow></math></span> at a thickness of 2.6 μm. The electron affinity of 4.15 eV was obtained as the optimum value of the absorber. Also, it suggests that the back contact electrode optimal work function is 5.0 eV, which corresponds to that of Molybdenum. A combination of these optimisations doubled the recent experimentally obtained photo-conversion efficiency with a value of 7.42%.</p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107029"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49545853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Ab initio study on electronic structure and magnetic properties of AlN and BP monolayers with Ti doping 掺杂钛的AlN和BP单层膜的电子结构和磁性能的从头算研究
IF 3.1 3区 物理与天体物理
Superlattices and Microstructures Pub Date : 2021-10-01 DOI: 10.1016/j.spmi.2021.107010
Min Wang , Hui Li , Jie Ren , Leyuan Gao , Tianlong Feng , Zhi Hao , Yunliang Yue , Tiege Zhou , Denglu Hou
{"title":"Ab initio study on electronic structure and magnetic properties of AlN and BP monolayers with Ti doping","authors":"Min Wang ,&nbsp;Hui Li ,&nbsp;Jie Ren ,&nbsp;Leyuan Gao ,&nbsp;Tianlong Feng ,&nbsp;Zhi Hao ,&nbsp;Yunliang Yue ,&nbsp;Tiege Zhou ,&nbsp;Denglu Hou","doi":"10.1016/j.spmi.2021.107010","DOIUrl":"10.1016/j.spmi.2021.107010","url":null,"abstract":"<div><p><span>The spintronic<span><span> properties of Aluminum Nitride (AlN) and Boron Phosphide (BP) monolayers with Titanium (Ti) doping have been studied by using </span>first principles calculation. The Ti-doped AlN monolayer will produce the magnetic moment of 1 </span></span><em>μ</em><sub>B</sub>, which is mainly contributed by <em>d</em> orbital of the impurity. Although Ti<sub>P</sub> (Phosphorus was replaced by Ti) can lead to semi-metallic properties in BP monolayer, Ti<sub>B</sub> (Boron was replaced by Ti) has a lower formation energy. The magnetic moment produced by Ti<sub>B</sub> is 1 <em>μ</em><sub>B</sub>, which is also mainly contributed by the Ti-<em>d</em> orbital. The strain studies show that the band gap of AlN monolayer will decrease with the increase of strain, while the pristine BP monolayer increases. Ti<sub>B</sub> will make the band gap of BP increase first and then decrease when it is 10%. Studies on magnetic coupling indicate that ferromagnetic and antiferromagnetic coupling oscillations will occur at different Ti-Ti distances in the AlN monolayer. However, Ti<sub>B</sub>-Ti<sub>B</sub><span> are always coupled antiferromagnetically at each distance in the BP monolayer. Further study shows that the Néel temperature of the BP system with Ti</span><sub>B</sub> may be higher than room temperature.</p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"158 ","pages":"Article 107010"},"PeriodicalIF":3.1,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.spmi.2021.107010","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48723453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
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