The field of hybrid inorganic–organic framework materials is one of the fastest growing fields in materials science because their enormous structural and chemical diversity presents great opportunities for creating m...The field of hybrid inorganic–organic framework materials is one of the fastest growing fields in materials science because their enormous structural and chemical diversity presents great opportunities for creating many technologically relevant properties.One of the most important issues is controlling and tuning the structural,optical,thermal,mechanical and electronic properties of these complex materials by varying their chemistry,fabrication techniques and preparation conditions.Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with the environment.Considering hybrid framework materials with different structural ordering containing protonated sulfonium cation H3S+and electronegative halogen anions(I^(−),Br^(−),Cl^(−)and F^(−)),we found that hydrogen bonding increases the structural stability of the material and may be used for tuning electronic states near the bandgap.We suggest that such a behaviour has a universal character and should be observed in hybrid inorganic–organic framework materials containing protonated cations.This effect may serve as a viable route for optoelectronic and photovoltaic applications.展开更多
Many physical problems involve unbounded domains where the physical quantities vanish at infinities.Numerically,this has been handled using different techniques such as domain truncation,approximations using infinitel...Many physical problems involve unbounded domains where the physical quantities vanish at infinities.Numerically,this has been handled using different techniques such as domain truncation,approximations using infinitely extended and vanishing basis sets,and mapping bounded basis sets using some coordinate transformations.Each technique has its own advantages and disadvantages.Yet,approximating simultaneously and efficiently a wide range of decaying rates has persisted as major challenge.Also,coordinate transformation,if not carefully implemented,can result in non-orthogonal mapped basis sets.In this work,we revisited this issue with an emphasize on designing appropriate transformations using sine series as basis set.The transformations maintain both the orthogonality and the efficiency.Furthermore,using simple basis set(sine function)help avoid the expensive numerical integrations.In the calculations,four types of physically recurring decaying behaviors are considered,which are:non-oscillating and oscillating exponential decays,and non-oscillating and oscillating algebraic decays.The results and the analyses show that properly designed high-order mapped basis sets can be efficient tools to handle challenging physical problems on unbounded domains.Decay rate ranges as large of 6 orders of magnitudes can be approximated efficiently and concurrently.展开更多
文摘The field of hybrid inorganic–organic framework materials is one of the fastest growing fields in materials science because their enormous structural and chemical diversity presents great opportunities for creating many technologically relevant properties.One of the most important issues is controlling and tuning the structural,optical,thermal,mechanical and electronic properties of these complex materials by varying their chemistry,fabrication techniques and preparation conditions.Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with the environment.Considering hybrid framework materials with different structural ordering containing protonated sulfonium cation H3S+and electronegative halogen anions(I^(−),Br^(−),Cl^(−)and F^(−)),we found that hydrogen bonding increases the structural stability of the material and may be used for tuning electronic states near the bandgap.We suggest that such a behaviour has a universal character and should be observed in hybrid inorganic–organic framework materials containing protonated cations.This effect may serve as a viable route for optoelectronic and photovoltaic applications.
基金The author would like to thank Qatar National Research Fund as the work is partially supported by NPRP 7-317-1-055.
文摘Many physical problems involve unbounded domains where the physical quantities vanish at infinities.Numerically,this has been handled using different techniques such as domain truncation,approximations using infinitely extended and vanishing basis sets,and mapping bounded basis sets using some coordinate transformations.Each technique has its own advantages and disadvantages.Yet,approximating simultaneously and efficiently a wide range of decaying rates has persisted as major challenge.Also,coordinate transformation,if not carefully implemented,can result in non-orthogonal mapped basis sets.In this work,we revisited this issue with an emphasize on designing appropriate transformations using sine series as basis set.The transformations maintain both the orthogonality and the efficiency.Furthermore,using simple basis set(sine function)help avoid the expensive numerical integrations.In the calculations,four types of physically recurring decaying behaviors are considered,which are:non-oscillating and oscillating exponential decays,and non-oscillating and oscillating algebraic decays.The results and the analyses show that properly designed high-order mapped basis sets can be efficient tools to handle challenging physical problems on unbounded domains.Decay rate ranges as large of 6 orders of magnitudes can be approximated efficiently and concurrently.
