A new boron nitride polymorph,P2_(1)3 BN(space group:P2_(1)3),is investigated by first-principles calculations,including its structural properties,stability,elastic properties,anisotropy and electronic properties.It i...A new boron nitride polymorph,P2_(1)3 BN(space group:P2_(1)3),is investigated by first-principles calculations,including its structural properties,stability,elastic properties,anisotropy and electronic properties.It is found that the new boron nitride polymorph P2_(1)3 BN is mechanically,dynamically and thermodynamically stable.The bulk modulus(B),shear modulus(G)and Young’s modulus of P2_(1)3 BN are 91 GPa,41 GPa and 107 GPa,respectively,all of which are larger than that of Y carbon and TY carbon.By comparing with c-BN,the Young’s modulus,shear modulus and Poisson’s ratio of P2_(1)3 BN show tiny anisotropy in the(001),(010),(100)and(111)planes.At the same time,in contrast with most boron nitride polymorphs,P2_(1)3 BN is a semiconductor material with a smaller band gap of 1.826 eV.The Debye temperature and the anisotropic sound velocities of P2_(1)3 BN are also investigated in this work.展开更多
基金supported by the National Natural Science Foundation of China(Nos.61804120,61803294,61901162)the China Postdoctoral Science Foundation(Nos.2019TQ0243,2019M663646)+3 种基金the Key Scientific Research Plan of the Education Department of Shaanxi Provincial Government(Key Laboratory Project)(No.20JS066)the Young Talent Fund of the University Association for Science and Technology in Shaanxi,China(No.20190110)the National Key Research and Development Program of China(No.2018YFB1502902)the Key Program for International S&T Cooperation Projects of Shaanxi Province(No.2019KWZ-03)。
文摘A new boron nitride polymorph,P2_(1)3 BN(space group:P2_(1)3),is investigated by first-principles calculations,including its structural properties,stability,elastic properties,anisotropy and electronic properties.It is found that the new boron nitride polymorph P2_(1)3 BN is mechanically,dynamically and thermodynamically stable.The bulk modulus(B),shear modulus(G)and Young’s modulus of P2_(1)3 BN are 91 GPa,41 GPa and 107 GPa,respectively,all of which are larger than that of Y carbon and TY carbon.By comparing with c-BN,the Young’s modulus,shear modulus and Poisson’s ratio of P2_(1)3 BN show tiny anisotropy in the(001),(010),(100)and(111)planes.At the same time,in contrast with most boron nitride polymorphs,P2_(1)3 BN is a semiconductor material with a smaller band gap of 1.826 eV.The Debye temperature and the anisotropic sound velocities of P2_(1)3 BN are also investigated in this work.
