首页|Theoretical insights into the structures and fundamental properties of pnictogen nitrides

Theoretical insights into the structures and fundamental properties of pnictogen nitrides

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Recent experimental advancements reported a chemical reaction between antimony and nitrogen under high temper-ature and high pressure,yielding crystalline antimony nitride(Sb3N5)with an orthorhombic structure.Motivated by this statement,we calculate the stability,elastic properties,electronic properties and energy density of the Cmc21 structure for pnictogen nitrides X3N5(X=P,As,Sb,and Bi)using first-principles calculations combined with particle swarm opti-mization algorithms.Calculations of formation enthalpies,elastic constants and phonon spectra show that P3N5,As3N5 and Sb3N5 are thermodynamically,mechanically and kinetically stable at 35 GPa,whereas Bi3N5 is mechanically and kinetically stable but thermodynamically unstable.The computed electronic density of states shows strong covalent bond-ing between the N atoms and the phosphorus group atoms in the four compounds,confirmed by the calculated electronic localization function.We also calculate the energy densities for Sb3N5 and find it to be a potentially high-energy-density material.

pnictogen nitridesstructural stabilityelectronic propertyenergy density

王晶晶、孔攀龙、张定梅、高德芳、蒋再富、戴伟

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School of Mathematics and Physics,Jingchu University of Technology,Jingmen 448000,China

Young Talent Project of the Scientific Research Plan by the Hubei Provincial Department of EducationGuiding Project of the Scientific Research Plan by the Hubei Provincial Department of EducationNatural Science Foundation of Hubei ProvinceScientific Research Project of Jingchu University of TechnologyScientific Research Project of Jingchu University of TechnologyScientific Research Project of Jingchu University of TechnologyScientific Research Project of Jingchu University of TechnologyOpen Research Projects of Jingchu University of Technology

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2024

10.1088/1674-1056/ad6a07

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(9)