Pressure-dependent electronic,optical,and mechanical properties of antiperovskite X_(3)NP(X=Ca,Mg):A first-principles study  

作　　者：Chunbao Feng Changhe Wu Xin Luo Tao Hu Fanchuan Chen Shichang Li Shengnan Duan Wenjie Hou Dengfeng Li Gang Tang Gang Zhang 

机构地区：[1]School of Science,Chongqing University of Posts and Telecommunications,Chongqing 400065,China [2]Institute for Advanced Sciences,Chongqing University of Posts and Telecommunications,Chongqing 400065,China [3]School of Computer Science and Technology,Northwestern Polytechnical University,Xi’an 710129,China [4]Advanced Research Institute of Multidisciplinary Science,Beijing Institute of Technology,Beijing 100081,China [5]Institute of High Performance Computing,A*STAR,138632,Singapore

出　　处：《Journal of Semiconductors》2023年第10期52-60,共9页半导体学报（英文版）

基　　金：supported by the Science and Technology Research Program of Chongqing Municipal Education Commission (Grant No. KJQN202100626);the Science and Technology Research Program of Chongqing Municipal Education Commission (Grant No. KJQN202200619);supported by Beijing Institute of Technology Research Fund Program for Young Scholars (Grant No. XSQD-202222008);the support from the National Natural Science Foundation of China (Grant No. 12204081);the Natural Science Foundation of Chongqing (Grant No. 2022NSCQ-MSX2540);supported by TianHe Qingsuo Project-spec ial fund project

摘　　要：Hydrostatic pressure provides an efficient way to tune and optimize the properties of solid materials without chang-ing their composition.In this work,we investigate the electronic,optical,and mechanical properties of antiperovskite X_(3)NP(X^(2+)=Ca,Mg)upon compression by first-principles calculations.Our results reveal that the system is anisotropic,and the lat-tice constant a of X_(3)NP exhibits the fastest rate of decrease upon compression among the three directions,which is different from the typical Pnma phase of halide and chalcogenide perovskites.Meanwhile,Ca_(3)NP has higher compressibility than Mg_(3)NP due to its small bulk modulus.The electronic and optical properties of Mg_(3)NP show small fluctuations upon compression,but those of Ca_(3)NP are more sensitive to pressure due to its higher compressibility and lower unoccupied 3d orbital energy.For example,the band gap,lattice dielectric constant,and exciton binding energy of Ca_(3)NP decrease rapidly as the pressure increases.In addition,the increase in pressure significantly improves the optical absorption and theoretical conversion effi-ciency of Ca_(3)NP.Finally,the mechanical properties of X_(3)NP are also increased upon compression due to the reduction in bond length,while inducing a brittle-to-ductile transition.Our research provides theoretical guidance and insights for future experi-mental tuning of the physical properties of antiperovskite semiconductors by pressure.

关 键 词：ANTIPEROVSKITE hydrostatic pressure physical properties first-principles calculations 

分 类 号：O469[理学—凝聚态物理]