Calculation Research And Design Of Two-dimensional Photoelectric Functional Materials Containing Boron

With the continuous improvement of supercomputer computing power and the improvement of the first principle computing method,computational chemistry has gradually become one of the main methods to study and explore materials science.Compared with the traditional experimental research methods,the quantitative calculation method has these advantages.It is difficult to precisely measure the phenomenon,change rule and micro mechanism of atomic scale in experiments,and the calculation method can simulate and analyze the intrinsic characteristics and physical and chemical change process of materials from the atomic scale.With the continuous improvement of calculation ability,the calculation method can achieve faster than the experimental method Low cost,wide range of material selection and design.Computational research methods can be targeted for specific physical and chemical properties,targeted to carry out element design and structural control,to achieve targeted material design.In this paper,two kinds of stable BC₂N single-layer materials are obtained by the regular boron and nitrogen doping design of two-dimensional material graphene.Although both of them are composed of B-C-N hexagonal ring,their photoelectric properties are different due to different atomic arrangement and bonding characteristics.In addition,by considering the AIMD calculation of oxygen and water,the two BC₂N two-dimensional materials have good thermal stability in high temperature atmosphere.The two-dimensional BC₂N material has suitable band gap,which can be used in visible light driven photocatalytic applications,and has significant photo activated electron reduction ability,which may be used to reduce heavy metal ions or photodegradation of other pollutants.In addition,the carrier mobility of photoinduced electrons and holes in BC₂N monolayer can reach 2.04×10⁶ cm² v^-1s^-1,and they can be compared with or even better than most commonly used two-dimensional materials.Our calculation results provide some guidance for the theoretical design of boron-containing two-dimensional materials with obvious stability and further exploration of the practical application of these materials in the photocatalytic process,which is worthy of further experimental research and verification.Based on the experimentally prepared BCN two-dimensional materials,we constructed two two-dimensional BCN material structures at the atomic scale,namely BCN-NEW and BCN-H structures.The structure of BCN-NEW is composed of BCN hexagonal rings,and the electrons are evenly distributed inside the molecular structure.Its thermal stability and dynamic stability are excellent.The phonon spectrum can reach 1518cm-1 at the highest,and the structure is stable at 500K.BCN-H has excellent dynamic stability.The AIMD structure shows that BCN-H cannot maintain a stable structure at 500K,but it can maintain the basic structure at room temperature of 300K.The oxygen evolution reaction?OER?and oxygen reduction reaction?ORR?of BCN-NEW have much lower overpotentials than BCN-H,so its reactivity is superior to BCN-H.Overall,BCN-NEW has superior stability and excellent electrocatalytic ability,which is more competitive than BCN-H structure..The Be₃BN₃ monolayer constructed by B@Be₃N₃ cluster,which is isoelectronic molecule to dehydrogenated benzene/borazine with promising stability and aromaticity,was theoretically investigated in this study.Through first-principles computations,we found that the Be₃BN₃sheet has not only pronounced thermodynamic stability,but also the ultrawide band gap?5.25eV?and deep ultraviolet absorption?<222 nm?,which implies the DUV applications of this graphene-like material with novel geometric structure and unique chemical composition.Remarkably,the ultrawide band gap of Be₃BN₃ is sustainable under the external stress of-5%⁵%,electric fields up to 0.3 V/?,and extremely high temperature of 1000 K,indicating its possible DUV applications in hostile environments.This Be₃BN₃ sheet with promising stability,DUV absorption and experimental feasibility could further enrich the family of 2D ultrawide band gap materials and provide a candidate nanomaterial for the DUV applications under severe environment.These boron-containing two-dimensional materials have good thermal stability,excellent photoelectric properties and ultrawide band gap,which make them have important application prospects in photocatalysis and UV detection of wide band gap.To a certain extent,our theoretical calculation research can provide some prediction and help for specific two-dimensional material experiments,and provide some theoretical support and help for finding better two-dimensional photoelectric materials.