Strain enhanced anisotropic thermoelectric performance of Black Phosphorus

来源 :第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con | 被引量 : 0次 | 上传用户:PM123nx
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  The anisotropic geometric, electronic, and thermoelectric (TE) properties of bulk BP with strain applied along three lattice directions have been systematically investigated using first-principles calculations combined with semi-classical Boltzmann transport theory.It is found that the lattice constant b always increase whatever compressive or tensile strain is applied along z direction, showing an unusual mechanical response with a transition between positive and negative Poissons ratio, which may due to the hinge-like structure of BP.The electronic properties of BP are sensitive to strain that there exist transitions of band gap among direct, indirect and zero with strain varying from tensile to compressive, indicating that invoking strain is an effective way-to modulate the electronic structure of BP, which may have potential applications in nano-electronics.For the TE performance of BP, when there is no strain applied, the ZT value is found to be maximal along x direction as 0.722 at 800K with an electron (n-type) doping concentration of 6.005×1019cm-3, while being smaller for hole (p-type) doping or along other directions, indicating a distinctly anisotropic TE performance.Furthermore, the greatest enhanced ZT values could be obtained for electron (n-type) doped BP as 0.866 at 800K with a tensile strain of 7% applied along y direction, promising the potential of BP as a new TE material for future applications, which would also be helpful for raising the comprehension of phosphorenes properties.
其他文献
  Recent angle resolved photoemission spectroscopy (ARPES) experiments have suggested that BiS2 based superconductors are at very low electron doping.Using ra
会议
  The crystal-facet effect on the structural stability and electronic properties of wurtzite InP nanowires (NWs) with different side-facets are investigated b
会议
  硅烯是一种新颖的二维拓扑材料,近年来已成为新材料研究领域的一个热点.类似于石墨烯,硅烯具有六角蜂窝结构,其低能激发也是无质量的狄拉克费米子.但是和石墨烯的一个显著区
会议
  重费米子超导体虽然一般具有比较低的超导转变温度,但历史上却开启了非常规超导这一重要的研究领域。近些年来,重费米子材料中对量子临界现象的研究,使得人们认识到了量
会议
  Atomic orbitals have many advantages as basis sets for ab initio electronic structure calculations.They have been popular in recently developed fist-princip
会议
  We study theoretically the possible ground states of the undoped and doped Kitaev-Heisenberg model on a triangular lattice.At half-filling, a combination of
会议
  Quantum state transfer along a one-dimensional spin chain has become a fundamental ingredient for quantum communication between distant nodes in a quantum n
会议
MoS2单层是能隙适中(~1.8 eV)的直接带隙半导体,作为石墨烯的互补材料,MoS2在光电子器件、太阳能电池等方面有着广泛的应用前景.在MoS2走向应用化的道路上,实际器件迁移率远低
  液晶胶体是由含液晶元的高分子随机链接而成的网络,兼具胶体的力学性质及液晶的光电特性;生物高分子网络是指由各种生物系统中常见的高分子(诸如蛋白纤维及DNA等)形成的无
会议