Sangita R. Panda, Manoranjan Pradhan, Sandipan Mallik, Trinath Sahu
{"title":"Asymmetric Doping‐Dependent Electron Transport Mobility in InxGa1–xAs/GaAs Quantum Well Field‐Effect Transistor Structure","authors":"Sangita R. Panda, Manoranjan Pradhan, Sandipan Mallik, Trinath Sahu","doi":"10.1002/pssb.202400206","DOIUrl":"https://doi.org/10.1002/pssb.202400206","url":null,"abstract":"We analyze the asymmetric doping‐dependent electron mobility <jats:italic>μ</jats:italic> of GaAs/InGaAs/GaAs quantum well field‐effect transistor (QWFET) structure. We consider doping concentrations, <jats:italic>nd1</jats:italic> and <jats:italic>nd2</jats:italic>, in the substrate and surface barriers, respectively, and study <jats:italic>μ</jats:italic> as a function of <jats:italic>nd2</jats:italic>, taking (<jats:italic>nd1 </jats:italic>+<jats:italic> nd2</jats:italic>) unchanged. An increase in <jats:italic>nd2</jats:italic> decreases <jats:italic>nd1</jats:italic>, yielding interesting changes in the occupation of subbands. For well width <jats:italic>W</jats:italic> < 164 Å, <jats:italic>μ</jats:italic> is due to single subband occupancy (SSO). Around <jats:italic>W</jats:italic> = 164 Å, there occurs first SSO, then double subband occupancy (DSO), and again SSO with an increase in <jats:italic>nd2</jats:italic>. Near the transition of subbands, abrupt discontinuities in <jats:italic>μ</jats:italic> arise due to inter‐subband effects. Thus, high to low and then high values of <jats:italic>μ</jats:italic> are obtained, displaying almost flat‐like variations, symmetric about |<jats:italic>nd</jats:italic>2 − <jats:italic>nd1</jats:italic>| =<jats:italic> </jats:italic>0. As <jats:italic>W</jats:italic> becomes wider, complete DSO occurs throughout the range of <jats:italic>nd2</jats:italic> having reduced <jats:italic>μ</jats:italic>. Alternatively, keeping <jats:italic>nd1</jats:italic> unchanged and by increasing <jats:italic>nd2,</jats:italic> <jats:italic>μ</jats:italic> raises due to enhanced <jats:italic>N</jats:italic> <jats:sub> <jats:italic>s</jats:italic> </jats:sub>, with a drop near the transition from SSO to DSO. Under SSO, <jats:italic>μ</jats:italic> is controlled by the ionized impurity and alloy disorder scatterings, while under DSO, the impurity scattering determines <jats:italic>μ</jats:italic>. Our analysis on <jats:italic>μ</jats:italic> can help to examine the inter‐subband effects on device characteristics of the QWFET system.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"96 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141866444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
Nikolai A. Poklonski, Ilya I. Anikeev, Sergey A. Vyrko, Andrei G. Zabrodskii
{"title":"Calculation of the Activation Energy of Electrical ε2‐Conductivity of Weakly Compensated Semiconductors","authors":"Nikolai A. Poklonski, Ilya I. Anikeev, Sergey A. Vyrko, Andrei G. Zabrodskii","doi":"10.1002/pssb.202400178","DOIUrl":"https://doi.org/10.1002/pssb.202400178","url":null,"abstract":"A model of tunneling (jumping) migration of charge carriers near their mobility edge in the upper band of neutral states of majority hydrogen‐like impurities is proposed to calculate the energy of thermal activation of electrical ‐conductivity of weakly compensated semiconductors. The difference from the known Hubbard model consists in the scheme of interimpurity transitions of charge carriers and in the method of calculating the position of their tunnel mobility edge. The drift mobility edge of free charge carriers corresponds to the thermal ionization energy of majority impurities , which is located near the <jats:italic>c</jats:italic>‐band bottom or the <jats:italic>v</jats:italic>‐band top in <jats:italic>n</jats:italic>‐ and <jats:italic>p</jats:italic>‐type semiconductors, respectively, and is due to the overlap of excited states of electrically neutral majority impurities. The position of the tunnel mobility edge for ‐conductivity is determined by taking into account the Coulomb interaction of the majority impurities in the charge states and . It is assumed that doping and compensating impurities form a single simple nonstoichiometric cubic lattice in a crystal matrix. The calculations of the activation energy on the insulator side of the insulator–metal concentration phase transition for weakly compensated <jats:italic>p</jats:italic>‐Si:B, <jats:italic>n</jats:italic>‐Si:P, and <jats:italic>n</jats:italic>‐Ge:Sb crystals quantitatively agree with known experimental data.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"10 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141866445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
{"title":"First‐Principles Study on the Effects of Different Valence Hi and VO on the Mobility, Conductivity, and Carrier Lifetime of β‐Ga2O3: Mo5+/6+","authors":"Xia Liu, Shumin Wen, Dingdu Chen, Wei Wang, Xiurong Feng, Erjun Zhao","doi":"10.1002/pssb.202400229","DOIUrl":"https://doi.org/10.1002/pssb.202400229","url":null,"abstract":"The poor conductivity of β‐Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> limits its application in optoelectronic devices. Currently, there have been advancements in investigating the impact of Mo doping on the photoelectric characteristics of β‐Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>. However, there are few studies on the impact of different valence states of Mo doping and the coexistence of O vacancy and interstitial H on the electrical properties of β‐Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>. In the process of preparing β‐Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>, O vacancy and interstitial H inevitably exist. In response to these problems, the first‐principles GGA + U method is used to study the impact of different valence states of Mo doping and the coexistence of interstitial H and O vacancy on the electrical properties of β‐Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>. The electronic structure, mobility, conductivity, and carrier lifetime of the system are calculated and analyzed. The results show that all doping systems are more stable under Ga‐rich conditions. The band gap of the Mo‐doped β‐Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> system gradually narrows, which is mainly attributed to the Burstein–Moss effect and the multiplicity reintegration effect. Mo doping effectively improves the electrical conductivity of the system. Ga<jats:sub>47</jats:sub>O<jats:sub>72</jats:sub>Mo<jats:sub>1</jats:sub><jats:sup>6+</jats:sup>H<jats:sub>1</jats:sub><jats:sup>1+</jats:sup> system has the longest carrier lifetime; Ga<jats:sub>47</jats:sub>O<jats:sub>72</jats:sub>Mo<jats:sub>1</jats:sub><jats:sup>6+</jats:sup>H<jats:sub>1</jats:sub><jats:sup>0</jats:sup> has the largest mobility; Ga<jats:sub>47</jats:sub>O<jats:sub>72</jats:sub>Mo<jats:sub>1</jats:sub><jats:sup>5+</jats:sup>H<jats:sub>1</jats:sub><jats:sup>0</jats:sup> system has the highest conductivity. Therefore, Mo‐doped β‐Ga<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> materials help to prepare new electrical performance devices.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"61 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141866475","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
{"title":"First‐Principles Study on the Spin Polarization of Single‐Walled Arsenic Nitride Nanotubes Decorated with C, O, Ge, and Se","authors":"Hanze Zhu, Mavlanjan Rahman","doi":"10.1002/pssb.202400249","DOIUrl":"https://doi.org/10.1002/pssb.202400249","url":null,"abstract":"This article utilizes first‐principles calculations within the density functional theory framework, employing spin generalized gradient approximation, to investigate the spin polarization of arsenic nitride nanotubes (AsNNTs). It is found that AsNNT does not exhibit spin polarization and has a bandgap of 1.05 eV, indicating that it is a semiconductor. Decoration with C, O, Ge, and Se on AsNNT induces spin polarization, resulting in magnetic moments of 1.001, 0.916, 0.770, and 0.967 μB, respectively. Meanwhile, all decorated configurations exhibit narrow bandgap semiconductor properties. Furthermore, the nonequilibrium Green's function method is used to study the spin‐polarized current of AsNNT decorated with C, O, Ge, and Se. It is found that AsNNTs decorated with C, Ge, and Se have relatively small spin current values. Notably, the Se‐decorated AsNNT exhibits the highest degree of spin polarization, with the spin current being nearly fully polarized.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"166 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141780217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
{"title":"Intrinsic Ohmic Contacts and Polarity‐Tunable Schottky Barriers in M8X12–Graphene (M = Mo, W; X = S, Se) van der Waals Heterostructures for High‐Performance and Bipolar Device Applications","authors":"Yuehua Xu, Qiang Zeng","doi":"10.1002/pssb.202400164","DOIUrl":"https://doi.org/10.1002/pssb.202400164","url":null,"abstract":"Considering the synthesis of novel 2D monolayers such as W<jats:sub>8</jats:sub>Se<jats:sub>1</jats:sub><jats:sub>2</jats:sub>, which are ideal for nanoelectronics, in this study, density‐functional theory is utilized to examine M<jats:sub>8</jats:sub>X<jats:sub>1</jats:sub><jats:sub>2</jats:sub>/G (M = Mo, W; X = S, Se) van der Waals heterostructures (vdWHs). Herein, the crucial role of intrinsic Ohmic contacts and Schottky barrier heights (SBH) at metal/semiconductor interfaces in these heterojunctions, which are vital for efficient current flow and minimal resistance, and their impact on high‐performance electronic and bipolar device applications are focused on. In these findings, it is revealed that W<jats:sub>8</jats:sub>Se<jats:sub>1</jats:sub><jats:sub>2</jats:sub>/G forms an Ohmic contact with a 75.4% tunneling probability, while Mo<jats:sub>8</jats:sub>S<jats:sub>1</jats:sub><jats:sub>2</jats:sub>/G, W<jats:sub>8</jats:sub>S<jats:sub>1</jats:sub><jats:sub>2</jats:sub>/G, and Mo<jats:sub>8</jats:sub>Se<jats:sub>1</jats:sub><jats:sub>2</jats:sub>/G develop n‐type Schottky contacts with remarkably low SBHs of 0.110, 0.136, and 0.064 eV, respectively. The adaptability of these Schottky barriers is demonstrated by modifying the interlayer distance or applying an electric field, leading to transitions from n‐type to p‐type contacts. Additionally, mechanical strain influences the contact type, offering valuable insights for future nanoelectronic and bipolar device technologies. This comprehensive analysis underlines the versatile electronic behavior of M<jats:sub>8</jats:sub>X<jats:sub>1</jats:sub><jats:sub>2</jats:sub>/G vdWHs, highlighting their potential in advancing nanoelectronic devices.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"19 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141780105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
Oleksandra Ivakhno‐Tsehelnyk, Oleksandr Selyshchev, Serhiy Kondratenko, Volodymyr Dzhagan, Dietrich R. T. Zahn
{"title":"“Green” Aqueous Synthesis, Structural, and Optical Properties of Quaternary Cu2ZnSnS4 and Cu2NiSnS4 Nanocrystals","authors":"Oleksandra Ivakhno‐Tsehelnyk, Oleksandr Selyshchev, Serhiy Kondratenko, Volodymyr Dzhagan, Dietrich R. T. Zahn","doi":"10.1002/pssb.202400203","DOIUrl":"https://doi.org/10.1002/pssb.202400203","url":null,"abstract":"Element substitution in Cu<jats:sub>2</jats:sub>ZnSnS<jats:sub>4</jats:sub>‐like chalcogenides offers the potential to create alternative low‐cost photovoltaic and thermoelectric materials with tunable properties. In this work, the “green” synthesis of colloidal cation‐substituted Cu–Ni–Sn–S nanocrystals (CNTS NCs) in aqueous solutions using thioglycolic acid as a stabilizer is reported for the first time. The structural and optical properties of CNTS NCs are studied in colloidal solutions and thin films, and are compared with those of Cu–Zn–Sn–S (CZTS) NCs obtained under similar conditions. The NC sizes of both compounds are estimated to be in the range of 1.5–2.5 nm. Both NCs exhibit strongly non‐stoichiometric composition and a structure corresponding to cationically disordered kesterite Cu<jats:sub>2</jats:sub>ZnSnS<jats:sub>4</jats:sub>, which are common features of such quaternary metal‐based chalcogenides. The phonon Raman spectra of CNTS and CZTS NCs exhibit very similar lineshapes, but the CNTS phonon band has a larger width and lower frequency, presumably due to stronger cation disorder. The absorption of both types of NCs extends continuously through the visible range with an estimated bandgap of ≈2.2 eV and sub‐bandgap absorption due to an Urbach tail. The absorption coefficient of CNTS is determined to be <jats:italic>α</jats:italic> > 10<jats:sup>2</jats:sup> cm<jats:sup>−1</jats:sup> at 700 nm and <jats:italic>α</jats:italic> > 10<jats:sup>4</jats:sup> cm<jats:sup>−1</jats:sup> at 400 nm.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"126 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141780216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
James N. Grima‐Cornish, Daphne Attard, Alfred Gatt, Giovanni Ficarra, Dario Cerasola, Claire Saliba Thorne, Andrew Albanozzo, Paul Albanozzo, Ruben Gatt, Cynthia Formosa, Joseph N Grima
{"title":"Handles with Reentrant Cells for Use as Oar Handles: Design Considerations, Physical Characteristics, and End‐Users’ Perceptions","authors":"James N. Grima‐Cornish, Daphne Attard, Alfred Gatt, Giovanni Ficarra, Dario Cerasola, Claire Saliba Thorne, Andrew Albanozzo, Paul Albanozzo, Ruben Gatt, Cynthia Formosa, Joseph N Grima","doi":"10.1002/pssb.202400300","DOIUrl":"https://doi.org/10.1002/pssb.202400300","url":null,"abstract":"Rowing is a sport that requires athletes to perform the action of pulling and rotating an oar by hand, applying forces of considerable magnitude. Herein, inspired by the notion that auxetic materials and metamaterials behave differently compared to their conventional counterparts, it is examined how a handle prototype, specifically designed to incorporate the classic re‐entrant motif, behaves and how end‐users perceive it. Physical experiments conducted on such prototype, which measured the contact pressures, suggest that on average, higher pressures are measured when pulling with this reentrant grip compared to its non reentrant counterpart, indicating that this re‐entrant prototype should feel firmer. More importantly, respondents of a survey are asked to give their feedback, and different views on which handle they would prefer to use are provided. The ones who preferred the prototype with the reentrant features report that they preferred it because it felt firmer and allowed for a better grip. This suggests that there is potential for further investigation into whether handles, oar handles in particular, made from auxetic components, re‐entrant cells, or other motifs which are well known for their negative Poisson's ratio characteristics, could provide a better and more secure grip and be used in sports applications.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"1 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141780221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
Navneet Kumar Karn, Yogesh Kumar, Geet Awana, Veer Pal Singh Awana
{"title":"Investigation of Angle‐Dependent Shubnikov‐de Haas Oscillations in Topological Insulator Bismuth","authors":"Navneet Kumar Karn, Yogesh Kumar, Geet Awana, Veer Pal Singh Awana","doi":"10.1002/pssb.202400077","DOIUrl":"https://doi.org/10.1002/pssb.202400077","url":null,"abstract":"The current article investigates the band structure in the presence and absence of spin‐orbit coupling (SOC), examines the Z2 invariants, and investigates the detailed angle‐dependent magneto‐transport of up to 10 T (Tesla) and down to 2 K for the bismuth crystal. The out‐of‐plane field‐dependent magnetoresistance (MR) is positive and is huge to the order of ≈10<jats:sup>4</jats:sup>% at 2 K and 10 T. On the contrary, the longitudinal (in‐plane) field‐dependent MR is relatively small and is negative. The thermal activation energy is also estimated by using the Boltzmann formula from resistivity versus temperature measurement under applied transverse magnetic fields. The topological nature of Bi is confirmed by Z2 invariant calculation using density functional theory (DFT). PBESol bands show trivial but hybrid functional (HSE) bands show non‐trivial topology being present in Bismuth. This article comprehensively studies the dependence of MR oscillations upon the angle between the applied field and the current. The observed oscillations fade away as the angle is increased. This article is an extension of our previous work on bismuth (<jats:italic>J. Sup. Novel Mag.</jats:italic> 2023, 36, 389), in which a comprehensive analysis of its structural and micro‐structural properties is conducted along with its transport behavior in an applied transverse magnetic field.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"19 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141780247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
{"title":"Phonon Polaritons Launched by Natural Boron Nitride Wrinkles Probed with Nano‐Fourier Transform Infrared Spectroscopy","authors":"Lukas Hertling, Dietrich R. T. Zahn","doi":"10.1002/pssb.202400201","DOIUrl":"https://doi.org/10.1002/pssb.202400201","url":null,"abstract":"Nano‐fourier transform infrared spectroscopy (FTIR) is a powerful tool to measure optical and electronic properties of materials at the nanoscale. It is especially useful for visualizing plasmon and phonon polaritons launched from edges of a sample or structures on top of it. Herein, an exfoliated hexagonal boron nitride flake with a thickness of ≈16 nm is transferred onto a gold substrate. The flake is characterized by micro‐Raman and nano‐FTIR spectroscopy. The Raman spectra show no difference between points on the flat surface and points on the wrinkles of the flake. Nano‐FTIR spectra, while comparable to conventional infrared spectra on the flat surface, show a strong change in the form of a second absorption peak appearing near a wrinkle in the flake. This second absorption peak shifts to higher wavenumber and becomes more intense as the probed spot gets closer to the wrinkle. This is consistent with the behavior of phonon polaritons when approaching the scattering point that is reflecting them.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"81 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141780219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
{"title":"Excitonic Properties versus Structure Stability Trade‐Off in Halide Perovskite Photovoltaics Caused by van der Waals Interactions","authors":"Siddharth N. Rathod, Amir A. Farajian","doi":"10.1002/pssb.202400149","DOIUrl":"https://doi.org/10.1002/pssb.202400149","url":null,"abstract":"Lead halide perovskites, and their derivatives, are among the most promising photovoltaic materials for third generation solar cells. Despite the large number of available works on some of these materials, excitonic properties whose assessment has been challenging are less investigated. These include quantitative measures of excitonic properties variations with van der Waals (vdW) interactions. Consistent comparisons of how vdW interactions affect phononic and optical properties are also desirable. This work focuses on cubic phases of with X = Cl, Br, I, and MA = methylammonium, using density functional theory simulations including vdW interactions. These cause 30%–38% increase of absolute cohesive energies and 15%–37% reduction of ionic/vibrational contributions to static dielectric constants, along with 10%–29% reduction of exciton Bohr radii and 29%–107% increase of exciton binding energies. The effects on band gaps, frequency‐dependent dielectric functions, and exciton effective masses are less pronounced. Within the Mott–Wannier exciton model, the results suggest a trade‐off between photovoltaic performance and structure stability. The results can help assess stability, feasibility, and performance of hybrid photovoltaic materials.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"422 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141780218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}