以第一性原理研究单层二硫化钼压电特性
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摘要
基于密度泛函第一性原理计算方法,分别采用LDA、PBE和PW91三种交换关联泛函,研究半导体性单层二硫化钼的压电特性.针对三种交换关联泛函,研究获得二硫化钼晶格结构参数、基本电学特性、材料弹性常数和压电系数.结果显示基于LDA泛函获得的带隙更接近于实验结果,而基于PBE和PW91泛函获得的晶格结构参数、杨氏模量和压电系数较为一致,且更接近于实验结果.
Based on the first principles of density functional theory, the piezoelectric properties of semiconducting monolayer molybdenum disulfide were studied by using three exchange correlation functionals of LDA, PBE and PW91. For the three exchange correlation functionals, the lattice structure parameters,electrical properties, material elastic constants and piezoelectric coefficients of SLMoS_2 were obtained.The results show that the band gap obtained based on the LDA functional is closer to the experimentally measuring value, and those parameters,such as lattice structure parameters,Young's modulus and piezoelectric coefficient,obtained with the PBE and PW91 functionals are more consistent with each other and closer to the experimental results.
Based on the first principles of density functional theory, the piezoelectric properties of semiconducting monolayer molybdenum disulfide were studied by using three exchange correlation functionals of LDA, PBE and PW91. For the three exchange correlation functionals, the lattice structure parameters,electrical properties, material elastic constants and piezoelectric coefficients of SLMoS_2 were obtained.The results show that the band gap obtained based on the LDA functional is closer to the experimentally measuring value, and those parameters,such as lattice structure parameters,Young's modulus and piezoelectric coefficient,obtained with the PBE and PW91 functionals are more consistent with each other and closer to the experimental results.
引文
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[30]WENG M,LI S,ZHENG J,et al.Wannier koopmans method calculations of 2D material band gaps[J].Journal of Physical Chemistry Letters,2018(9):281-285.
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[34]COOPER R C,LEE C,MARIANETTI C A,et al.Nonlinear elastic behavior of two-dimensional molybdenum disulfide[J].Physical Review B,2013,87:035423-035434.
[35]LI W B,LI J.Piezoelectricity in two-dimensional group-III monochalcogenides[J].Nano Research,2015(8):3796-3802.
[36]VANDERBILT D.Berry-phase theory of proper piezoelectric response[J].Journal of Physics and Chemistry of Solids,2000,61:147-151.
[2]MAK K F,LEE C,HONE J,et al.Atomically thin MoS2:a new direct-gap semiconductor[J].Physical Review Letters,2010,105:136805-136809.
[3]AHMED S,YI J B.Two dimensional transition metal dichalcogenides and their charge carrier mobilities in field-effect transistors[J].Nano-Micro Letters,2017(9):50-73.
[4]KUC A,HEINE T,KIS A.Electronic properties of transition-metal dichalcogenides[J].MRS Bulletin,2015,40:577-584.
[5]LI H,LI P,HUANG J K,et al.Laterally stitched heterostructures of transition metal dichalcogenide:chemical vapor deposition growth on lithographically patterned area[J].ACS Nano,2016(10):10516-10523.
[6]DRESSELHAUS M S,CHEN G,TANG M Y,et al.New directions for low-dimensional thermoelectric materials[J].Advanced Materials,2007,19:1043-1053.
[7]HINCHET R,KHAN U,FALCONI C,et al.Piezoelectric properties in two-dimensional materials:simulations and experiments[J].Materials Today,2018,21(6):611-630.
[8]QI J J,LAN Y W,STIEG A Z,et al.Piezoelectric effect in chemical vapour deposition-grown atomic-monolayer triangular molybdenum disulfide piezotronics[J].Nature Communications,2015(6):7430-7438.
[9]WU W Z,WANG L,LI Y L,et al.Piezoelectricity of single-atomic-layer MoS2for energy conversion and piezotronics[J].Nature,2014,514:470-474.
[10]ZHU H Y,WANG Y,XIAO J,et al.Observation of piezoelectricity in free-standing monolayer Mo S2[J].Nature Nanotechnology,2015(10):151-155.
[11]ZHOU Y L,LIU W,HUANG X,et al.Theoretical study on two-dimensional MoS2piezoelectric nanogenerators[J].Nano Research,2016(9):800-807.
[12]MICHAEL N,BLONSKY,HOU L L.et al.Ab initio prediction of piezoelectricity in two dimensional materials[J].ACS Nano,2015(9):9885-9891.
[13]AKIR D,PEETERS F M,SEVIK C.Mechanical and thermal properties of h-MX2(M=Cr,Mo,W;X=O,S,Se,Te)monolayers:a comparative study[J].Applied Physics Letters,2014,104:203110-203114.
[14]ALYORUK M M,AIERKEN Y,CAKIR D,et al.Promising piezoelectric performance of single layer transition-metal dichalcogenides and dioxides[J].Journal of Physical Chemistry C,2015,119:23231-23237.
[15]DUERLOO K A N,MITCHELL T O,REED E J.Intrinsic piezoelectricity in two dimensional materials[J].The Journal of Physical Chemistry Letters,2012(3):2871-2876.
[16]MICHEL K H,AKIR D,SEVIK C,et al.Piezoelectricity in two-dimensional materials:comparative study between lattice dynamics and ab initio calculations[J].Physical Review B,2017,95:125415-125422.
[17]WANG W D,YANG C,BAI L,et al.First principles study on the structural and electronic properties of monolayer MoS(2)with S-vacancy under uniaxial tensile strain[J].Nanomaterials,2018(8):74-83.
[18]杨志鹏.二硫化钼光学性质的第一性原理计算[D].厦门:厦门大学,2014.
[19]林春丹,赵红伟,杨振清,等.单空位缺陷扶手椅型MoS2纳米带结构与电子性质研究[J].人工晶体学报,2015,44:1037-1040.
[20]JOHN P P,KIERON B,MATTHIAS E.Generalized gradient approximation made simple[J].Physical Review Letters,1996,77:3865-3867.
[21]PERDEW J P,ZUNGER A.Self-interaction correction to density-functional approximations for many-electron systems[J].Physical Review B,1981,23:5048-5079.
[22]YUAN L F,YANG J L,LI Q X,et al.First-principles investigation for M(CO)n/Ag(110)(M=Fe,Co,Ni,Cu,Zn,and Ag;n=1,2)systems:geometries,STM images,and vibrational frequencies[J].Physical Review B,2001,65:035415-035419.
[23]KRESSE G,HAFNER J.Ab initio molecular dynamics for open shell transition metals[J].Physical Review B,1993,48:13115-13119.
[24]KRESSE G,FYETHMULLER J.Efficient iterative schemes for ab initio total energy calculations using a plane-wave basis set[J].Physical Review B,1996,54:11169-11185.
[25]MONKHORST H J,Pack J D.Special points for brillouin-zone integrations[J].Physical Review B,1976,13:5188-5192.
[26]SOMOANO R,HADEK V,REMBAUM A,et al.Superconductivity in intercalated molybdenum disulfide[J].American Institute of Physics,1972,27:243-253.
[27]RADISAVLJEVIC B,RADENOVIC A,BRIVIO J,et al.Single-layer MoS2transistors[J].Nature Nanotechnology,2011(6):147-150.
[28]WANG Q H,KALANTAR Z,KOUROSH K,et al.Electronics and optoelectronics of two-dimensional transition metal dichalcogenides[J].Nature Nanotechnology,2012(7):699-712.
[29]张理勇,方粮,彭向阳.金衬底调控单层二硫化钼电子性能的第一性原理研究[J].物理学报,2015,64:187101-187107.
[30]WENG M,LI S,ZHENG J,et al.Wannier koopmans method calculations of 2D material band gaps[J].Journal of Physical Chemistry Letters,2018(9):281-285.
[31]HILL R.The elastic behaviour of a crystalline aggregate[J].Proceedings of the Physical Society,1951,65:349-354.
[32]SEVIK C,CAKIR D,GULSEREN O,et al.Peculiar piezoelectric properties of soft two-dimensional materials[J].Journal of Physical Chemistry C,2016,120:13948-13953.
[33]SIMONE B,JACOPO B,ANDRAS K.Stretching and breaking of ultrathin MoS2[J].ACS Nano,2011(5):9703-9709.
[34]COOPER R C,LEE C,MARIANETTI C A,et al.Nonlinear elastic behavior of two-dimensional molybdenum disulfide[J].Physical Review B,2013,87:035423-035434.
[35]LI W B,LI J.Piezoelectricity in two-dimensional group-III monochalcogenides[J].Nano Research,2015(8):3796-3802.
[36]VANDERBILT D.Berry-phase theory of proper piezoelectric response[J].Journal of Physics and Chemistry of Solids,2000,61:147-151.