The discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms.Recent experimental synthesis of the biphenylene network(C_(6))motivated us to discover...The discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms.Recent experimental synthesis of the biphenylene network(C_(6))motivated us to discover new BN-doped biphenylene networks(C_(4)BN,C_(2)B_(2)N_(2),and B_(4)N_(4))and their applications in Li(K)-ion batteries using an evolutionary algorithm and the first-principles calculations.The thermodynamic,thermal,and mechanical stability calculations and decomposition energy suggest the experimental synthesis of predicted biphenylene networks.Adding BN in the biphenylene networks shows a transition from metal to semimetal to semiconductor.The BN biphenylene network shows an HSE06 band gap of 3.06 eV,smaller than h-BN.The C_(4)BN and C_(2)B_(2)N_(2)biphenylene networks offer Li(K)adsorption energy of-0.56 eV(-0.81 eV)and-0.14 eV(-0.28 eV),respectively,with a low diffusion barrier of 178 meV(58 meV)and 251 meV(79 meV),and a large diffusion constant of 8.50×10^(-5)cm^(2)=s(8.78×10^(-3)cm^(2)=s)and 5.33×10^(-6)cm^(2)=s(4.12×10^(-3)cm^(2)=s),respectively.The calculated Li(K)theoretical capacity of C_(4)BN and C_(2)B_(2)N_(2)biphenylene networks is 940.21 mA h g^(-1)(899.01 mA h g^(-1))and 768.08 mA h g^(-1)(808.47 mA h g^(-1)),with a low open circuit voltage of 0.34 V(0.23 V),and 0.17 V(0.13 V),resulting in very high energy density of 2576.18 mW h g^(-1)(2445.31 mW h g^(-1))and 2181.35 mW h g^(-1)(2263.72 mW h g^(-1)),respectively.Only a slight volume change of 1.6%confirms the robustness of BN-doped carbon-based biphenylene networks.Our findings present novel 2D BN-doped biphenylene networks and a pathway toward their applications in metal-ion batteries.展开更多
Ni(0)-catalyzed regio-and diastereodivergent[4+2]annulation of biphenylenes withα,βunsaturated ketones is described.This solvent-controlled diastereodivergent reaction integrates C-C bond cleavage of biphenylene and...Ni(0)-catalyzed regio-and diastereodivergent[4+2]annulation of biphenylenes withα,βunsaturated ketones is described.This solvent-controlled diastereodivergent reaction integrates C-C bond cleavage of biphenylene and C=C double bond insertion selectivity,offering a mild approach to all possible diastereoisomers of 9,10-dihydrophenanthrene derivatives from the same starting materials.展开更多
Owing to the interaction between the layers,the twisted bilayer two-dimensional(2 D)materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart,and have attracted treme...Owing to the interaction between the layers,the twisted bilayer two-dimensional(2 D)materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart,and have attracted tremendous interests in current physical research community.By means of first-principles and tight-binding model calculations,the electronic properties of twisted bilayer biphenylene carbon(BPC)are systematically investigated in this paper.The results indicate that the effect of twist will not only leads to a phase transition from semiconductor to metal,but also an adjustable band gap in BPC(0 me V to 120 me V depending on the twist angle).Moreover,unlike the twisted bilayer graphene(TBG),the flat bands in twisted BPC are no longer restricted by"magic angles",i.e.,abnormal flat bands could be appeared as well at several specific large angles in addition to the small angles.The charge density of these flat bands possesses different local modes,indicating that they might be derived from different stacked modes and host different properties.The exotic physical properties presented in this work foreshow twisted BPC a promising material for the application of terahertz and infrared photodetectors and the exploration of strong correlation.展开更多
基金the Khalifa University of Science and Technology through the internal grant RIG-2023-01.
文摘The discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms.Recent experimental synthesis of the biphenylene network(C_(6))motivated us to discover new BN-doped biphenylene networks(C_(4)BN,C_(2)B_(2)N_(2),and B_(4)N_(4))and their applications in Li(K)-ion batteries using an evolutionary algorithm and the first-principles calculations.The thermodynamic,thermal,and mechanical stability calculations and decomposition energy suggest the experimental synthesis of predicted biphenylene networks.Adding BN in the biphenylene networks shows a transition from metal to semimetal to semiconductor.The BN biphenylene network shows an HSE06 band gap of 3.06 eV,smaller than h-BN.The C_(4)BN and C_(2)B_(2)N_(2)biphenylene networks offer Li(K)adsorption energy of-0.56 eV(-0.81 eV)and-0.14 eV(-0.28 eV),respectively,with a low diffusion barrier of 178 meV(58 meV)and 251 meV(79 meV),and a large diffusion constant of 8.50×10^(-5)cm^(2)=s(8.78×10^(-3)cm^(2)=s)and 5.33×10^(-6)cm^(2)=s(4.12×10^(-3)cm^(2)=s),respectively.The calculated Li(K)theoretical capacity of C_(4)BN and C_(2)B_(2)N_(2)biphenylene networks is 940.21 mA h g^(-1)(899.01 mA h g^(-1))and 768.08 mA h g^(-1)(808.47 mA h g^(-1)),with a low open circuit voltage of 0.34 V(0.23 V),and 0.17 V(0.13 V),resulting in very high energy density of 2576.18 mW h g^(-1)(2445.31 mW h g^(-1))and 2181.35 mW h g^(-1)(2263.72 mW h g^(-1)),respectively.Only a slight volume change of 1.6%confirms the robustness of BN-doped carbon-based biphenylene networks.Our findings present novel 2D BN-doped biphenylene networks and a pathway toward their applications in metal-ion batteries.
基金supported by the National Natural Science Foundation of China (Nos. 21801067, U1804283, 21801066)the Central Plains Scholars and Scientists Studio Fund (No. 2018002)+2 种基金the Project funded by the Natural Science Foundation of Henan (Nos. 202300410225, 212300410181, 222102310562 and 201901023)China Postdoctoral Science Foundation (Nos. 2020T130176 and 2020M682306)financial support from Henan Key Laboratory of Organic Functional Molecules and Drug Innovation
文摘Ni(0)-catalyzed regio-and diastereodivergent[4+2]annulation of biphenylenes withα,βunsaturated ketones is described.This solvent-controlled diastereodivergent reaction integrates C-C bond cleavage of biphenylene and C=C double bond insertion selectivity,offering a mild approach to all possible diastereoisomers of 9,10-dihydrophenanthrene derivatives from the same starting materials.
基金the National Natural Science Foundation of China(Grant No.11874314)the Natural Science Foundation of Hunan Province,China(Grant No.2018JJ2377)。
文摘Owing to the interaction between the layers,the twisted bilayer two-dimensional(2 D)materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart,and have attracted tremendous interests in current physical research community.By means of first-principles and tight-binding model calculations,the electronic properties of twisted bilayer biphenylene carbon(BPC)are systematically investigated in this paper.The results indicate that the effect of twist will not only leads to a phase transition from semiconductor to metal,but also an adjustable band gap in BPC(0 me V to 120 me V depending on the twist angle).Moreover,unlike the twisted bilayer graphene(TBG),the flat bands in twisted BPC are no longer restricted by"magic angles",i.e.,abnormal flat bands could be appeared as well at several specific large angles in addition to the small angles.The charge density of these flat bands possesses different local modes,indicating that they might be derived from different stacked modes and host different properties.The exotic physical properties presented in this work foreshow twisted BPC a promising material for the application of terahertz and infrared photodetectors and the exploration of strong correlation.
