CAJ | 학술논문

利用基于密度泛函理论(DFT)的广义梯度近似(GGA)研究四方相BiOCuS的电子结构、化学键和弹性性质.能带结构显示,BiOCuS为间接带隙半导体,带隙宽为0.503 eV;态密度和分态密度的结果表明,费米能级附近的态密度主要来自Cu-3d态.布居分析表明,BiOCuS中的化学键具有以离子性为主的混合离子-共价特征.计算得到四方相BiOCuS的晶格参数、体模量、剪切模量和单晶的弹性常数,由此导出弹性模量和泊松比.结果表明,BiOCuS是力学稳定的,且具有一定的延展性.
이용기우밀도범함이론(DFT)적엄의제도근사(GGA)연구사방상BiOCuS적전자결구、화학건화탄성성질.능대결구현시,BiOCuS위간접대극반도체,대극관위0.503 eV;태밀도화분태밀도적결과표명,비미능급부근적태밀도주요래자Cu-3d태.포거분석표명,BiOCuS중적화학건구유이리자성위주적혼합리자-공개특정.계산득도사방상BiOCuS적정격삼수、체모량、전절모량화단정적탄성상수,유차도출탄성모량화박송비.결과표명,BiOCuS시역학은정적,차구유일정적연전성.
The electronic structures,chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA).The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV.The density of states (DOS) and the partial density of states (PDOS) calculations show that the DOS near the Fermi level is mainly from the Cu-3d state.Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants,were calculated.The elastic modulus and Poisson ratio were also predicted.The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.