Novel two-dimensional PdSe phase:A puckered material with excellent electronic and optical properties  

作　　者：Mingyun Huang Xingxing Jiang Yueshao Zheng Zhengwei Xu Xiong-Xiong Xue Keqiu Chen Yexin Feng 

机构地区：[1]Hunan Provincial Key Laboratory of Low-Dimensional Structural Physics&Devices,School of Physics and Electronics,Hunan University,Changsha 410082,China [2]School of Physics and Optoelectronics,Xiangtan University,Xiangtan 411105,China

出　　处：《Frontiers of physics》2022年第5期65-73,共9页物理学前沿（英文版）

基　　金：This work was supported by the National Natural Science Foundation of China with Grant Nos.11604092,11634001,12104385;the National Basic Research Programs of China under Grant No.2016YFA0300900;The computational resources were provided by the computation platform of National Super-Computer Center in Changsha,China.

摘　　要：By combining structural search and first-principles calculations,we predict a new stable twodimensional PdSe monolayer,and systematically investigate its structural,electronic and optical properties.The calculated formation enthalpy,phonon spectra and molecular dynamic simulations confirm that PdSe monolayer possesses excellent thermodynamic and dynamic stability.PdSe monolayer is a semiconductor with an indirect band gap of∼1.10 eV.The carrier transport of PdSe monolayer is dominated by hole and exhibits remarkable anisotropy due to the intrinsic structure anisotropy.The optical properties also show obvious anisotropic characteristic with considerable absorption coefficient and broad absorption from the visible to ultraviolet regions.Benefiting from these excellent physical properties,PdSe monolayer is expected to be a promising candidate as electronic and optoelectronic devices.

关 键 词：first-principles calculation two-dimensional(2D) electronic structure structural search PdSe 

分 类 号：O61[理学—无机化学]