多层黑磷中厚度和应力依赖的能隙变化研究

采用基于密度泛函理论的第一性原理方法研究了单层及多层黑磷晶体的能隙随层数和外加应力的变化.计算结果表明,体系能隙随着层数的增加而减小,当层数增加到10时,二维黑磷的能隙非常接近于其体材料值.层间的相互作用导致的能带劈裂是能隙减小的直接原因.应力对10层黑磷电子结构的影响也被研究.计算表明,压缩应力可以使10层黑磷从半导体转变为金属,而拉伸应力仅对能隙大小产生影响.     

面内双轴应力作用下单层黑磷能带性质研究

通过第一性原理对平面内双轴应力作用下的单层黑磷能带结构进行了计算.双轴拉伸应力作用下单层黑磷始终保持直接带隙性质,双轴压缩应力作用下的单层黑磷则发生了直接带隙转变为间接带隙的现象,当双轴压缩应力增加到7%时单层黑磷带隙闭合.     

面内双轴应力作用下单层黑磷能带性质研究

通过第一性原理对平面内双轴应力作用下的单层黑磷能带结构进行了计算.双轴拉伸应力作用下单层黑磷始终保持直接带隙性质,双轴压缩应力作用下的单层黑磷则发生了直接带隙转变为间接带隙的现象,当双轴压缩应力增加到7%时单层黑磷带隙闭合.     

黑磷纳米通道内压力驱动流体流动特性

运用分子动力学方法探索了水-黑磷流-固界面各向异性、水流驱动力、黑磷通道宽度和黑磷层数等对黑磷通道内Poiseuille水流流动特性的影响规律.研究结果表明:随着驱动力的增加,边界滑移速度随之增加各向异性也会对压力驱动作用下纳米通道内的水分子的流动特性产生影响,具体表现为边界滑移速度会随着手性角度的增加而减小,而水分子黏度系数却不受各向异性的影响.发现黑磷表面天然的褶皱结构所产生的粗糙势能表面,是导致流固界面各向异性特性的本质原因.在加速度值保持不变的情况下,研究纳米通道宽度和黑磷层数对水分子流动特性的影响,发现随着纳米通道宽度的增加,水分子滑移速度随之减小;双层模型中水分子的速度分布与单层模型差异微小,而随着层数的增加,黑磷-水流固交互界面能随之增加,各向异性规律依然保持不变.研究结果将为水-黑磷流体器件设计与制备提供理论基础.     

层数相关黑磷双光子吸收的理论研究

原子层数是对黑磷物理性质宽波段可调谐的重要参量.基于5跳参数连续近似模型,从理论上研究了单层、双层和三层黑磷的双光子吸收系数对原子层数以及入射光偏振方向的依赖性.计算结果表明:黑磷的双光子吸收系数在扶手型方向上比锯齿型方向上大10个数量级,且双光子吸收系数随着层数的增加而增大,并且吸收峰发生红移;双光子吸收系数随入射线...     

层数调控磷烯能带与光学性质的研究

近年来,黑磷作为兼具石墨烯和过渡金属硫化物之长的新型二维材料而倍受关注.本文基于密度泛函理论,研究了不同厚度黑磷的电子结构与光学性质.结果表明,黑磷的性质与其厚度密切相关,可通过厚度调整实现能带与光学性质的可调控性.层间相互作用导致费米能级附近价带和导带的劈裂,是造成黑磷带隙随层数减小的根本原因.黒磷的静态折射率和静态反射率的大小均随层数的增大有增大的趋势,并且各层黑磷的反射峰均位于紫外光波段.黑磷对光的吸收涵盖了可见光到紫外光区域,对光的损失范围小于4eV.本文基于能带图和分波态密度图,从电子跃迁的角度分析了黑磷各项光学性质的变化情况,旨在为黑磷的带隙及光学性质层数可调控性提供理论依据.     

二维黑磷的光学性质

黑磷是继石墨烯、过渡金属硫族化合物(TMDCs)之后又一个备受关注的二维材料.黑磷从单层到块材都是直接带隙半导体,且带隙从单层的1.7 eV一直随着层数的增加而减小,到块材则变为0.3 eV,涵盖了可见光到中红外波段,恰好填补了石墨烯和过渡金属硫族化合物的带隙在该波段的空白.同时,黑磷还具有很高的载流子迁移率、良好的调控性、面内各向异性等优异特性,很快便引起了人们广泛的研究兴趣.本论文主要介绍了当前有关二维黑磷光学性质方面的研究进展,包括黑磷的本征光学性质,如带间跃迁吸收、激子、光致发光、光学性质的稳定性;外界微扰,如应变、电场等对黑磷光学性质的影响;最后做了总结与展望.希望本文对黑磷光学性质研究的综述,能够引起对黑磷研究的更广泛兴趣.     

基于第一性原理的二维材料黑磷砷气体传感器的机理研究

通过密度泛函理论计算,研究了气体小分子吸附在单层黑磷砷表面的电学和磁学特性.选择4个初始吸附点位来探索CO,CO_2,NH_3,SO_2,NO和NO_2气体分子最优的吸附位置,计算了吸附能、吸附距离和电荷转移等电子结构参数,确定了吸附类型和敏感气体.结果表明,单层黑磷砷以强的物理吸附对NO_2和SO_2气体敏感,而通过化学吸附对NO气体敏感并且N原子和P原子间还形成新的化学键.从能带结构角度,CO,CO_2和NH_3这三种气体吸附对黑磷砷的能带结构影响很小,SO_2气体吸附增大带隙宽度.磁性气体NO和NO_2的吸附则在费米能级附近引入杂质能带,这主要来源于N原子和O原子的p轨道,并且减小了带隙宽度.NO和NO_2气体还分别诱导了 0.83μ_B和0.78μ_B的磁矩,使得整个体系带有磁性.理论研究表明,单层黑磷砷是检测NO,NO_2和SO_2气体的良好气敏材料.     

类石墨烯硼-磷单层材料的电子与光学性能的第一性原理计算研究

基于第一性原理计算,对硼-磷单层材料的电子结构和光学性质进行系统地理论研究. 全局结构搜索和第一性原理分子动力学模拟现实二维硼-磷单层材料能量最低的结构与石墨烯类似,具有很高的稳定性. 类石墨烯二维硼-磷单层是直接带隙半导体,带隙宽度1.37 eV,其带隙宽度随层数增加而减少. 硼-磷单层的带隙宽度受外界应力影响.硼-磷单层的载流子迁移率达到106 cm2/V. MoS2/BP二维异质结可用于光电器件,其理论光电转换效率为17.7%?19.7%. 表明类石墨烯硼-磷二维材料在纳米电子器件与光电子器件的潜在应用价值.     

水流在旋转黑磷纳米管内轴向驱动特性

运用分子动力学方法模拟研究了旋转的黑磷纳米管对管内水流的轴向驱动特性,研究结果表明:手性黑磷纳米管在旋转时会驱动管内水分子沿轴向运动,运动方向由纳米管转向决定;管内水流的流速和驱动力会随着黑磷管转速的提高而增大.采用黑磷双壁Couette模型计算分析了水-黑磷界面的摩擦系数及滑移特性,阐明了黑磷表面天然的各向异性微结构是旋转黑磷管轴向驱动水流的本质原因.构建了在双层黑磷纳米管间填充水分子的模型,发现内外黑磷管同时旋转时,管间水分子的轴向运动会增强.纳米管半径也会对水分子的定向运动产生影响,具体表现为在相同转速下,随着纳米管半径的增大,管内水分子在轴向上的运动速度会减小,而受力则会增大;双壁黑磷纳米管在旋转时管内水分子的轴向运动情况和单壁黑磷纳米管模型差异很小,证明黑磷管层数对水流驱动效果的影响不明显;温度对水流驱动效果的影响规律取决于管内压强和温度对流固界面摩擦系数的耦合作用,当温度低于常温时水分子在轴向上的速度和受力会随着温度的升高而增大,当温度达到常温时则趋于平稳.研究结果可为基于黑磷纳米管的流体传动器件的设计和应用提供理论基础.     

Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study

We perform comprehensive density functional theory calculations of strain effect on electronic structure of black phosphorus(BP) and on BP nanoribbons. Both uniaxial and biaxial strain are applied, and the dramatic change of BP's band structure is observed. Under 0-8% uniaxial strain, the band gap can be modulated in the range of 0.55-1.06 eV, and a direct-indirect band gap transition causes strain over 4% in the y direction. Under 0-8% biaxial strain, the band gap can be modulated in the range of 0.35-1.09 eV, and the band gap maintains directly.Applying strain to BP nanoribbon, the band gap value reduces or enlarges markedly either zigzag nanoribbon or armchair nanoribbon. Analyzing the orbital composition and using a tight-binding model we ascribe this band gap behavior to the competition between effects of different bond lengths on band gap. These results would enhance our understanding on strain effects on properties of BP and phosphorene nanoribbon.     

Indirect-direct band gap transition of two-dimensional arsenic layered semiconductors—cousins of black phosphorus

The monolayer arsenic in the puckered honeycomb structure was recently predicted to be a stable two-dimensional layered semiconductor and therefore named arsenene. Unfortunately, it has an indirect band gap, which limits its practical application. Using first-principles calculations, we show that the band gaps of few-layer arsenic have an indirect-direct transition as the number of arsenic layers(n) increases from n=1 to n=2. As n increases from n=2 to infinity, the stacking of the puckered honeycomb arsenic layers forms the orthorhombic arsenic crystal ??-As, arsenolamprite), which has a similar structure to the black phosphorus and also has a direct band gap. This indirect-direct transition stems from the distinct quantum-confinement effect on the indirect and direct band-edge states with different wavefunction distribution. The strain effect on these electronic states is also studied, showing that the in-plane strains can induce very different shift of the indirect and direct band edges, and thus inducing an indirect-direct band gap transition too. The band gap dependence on strain is non-monotonic, with both positive and negative deformation potentials. Although the gap of arsenene opens between As p-p bands, the spin-orbit interaction decreases the gap by only 0.02 e V, which is much smaller than the decrease in Ga As with an s-p band gap. The calculated band gaps of arsenene and ?-As using the hybrid functional are 1.4 and 0.4 e V respectively, which are comparable to those of phosphorene and black phosphorus.     

Strain- and twist-engineered optical absorption of few-layer black phosphorus

Density functional and many-body perturbation theories calculations were carried out to investigate fundamental and optical bandgap, exciton binding energy and optical absorption property of normal and strain- and twist-engineered few-layer black phosphorus (BP). We found that the fundamental bandgaps of few layer BP can be engineered by layer stacking and in-plane strain, with linear relationships to their associated exciton binding energies. The strain-dependent optical absorption behaviors are also anisotropic that the position of the first absorption peak monotonically blue-shifts as the strain applies to either direction for incident light polarized along the armchair direction, but this is not the case for that along the zigzag direction. Given those striking properties, we proposed two prototype devices for building potentially more balanced light absorbers and light filter passes, which promotes further applications and investigations of BP in nanoelectronics and optoelectronics.     

Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

Black phosphorus(BP) has received attention due to its own higher carrier mobility and layer dependent electronic properties, such as direct band gap. Interestingly, the single layer black phosphorus(SLBP) has had large popularity in applications related to thermoelectric, optoelectronic, and electronic devices. Here, we investigate the phonon spectrum,thermal conductivities, and stress strain effects. Robust anisotropy was mainly observed in the thermal conductivities together with the alongside zigzag(ZZ) direction value, compared to the armchair(AC) directions. We also investigated the attitude of stress that was anisotropic in both directions, and the stress effects were two times greater across the ZZ path than those in the AC direction at a low temperature. We obtained a Young's modulus of 63.77 and 20.74 GPa in the AC and ZZ directions, respectively, for a strain range of 0.01. These results had good agreement with first principle calculations.Our study here is useful and significant for the thermal tuning of phosphorus-based nanoelectronics and thermalelectric applications of phosphorus.     

Spin dependent electronic transport properties of zigzag black phosphorene nanojunctions induced by H,Li, O,Co asymmetric edge saturations

Two-dimensional (2D) material of few-layer black phosphorus (BP) has recently attracted extensive interest owing to its tunable band gap and high carrier mobility. We investigate the electronic transport properties of zigzag black phosphorene nanoribbons (ZBPNRs) with asymmetric H, Li, O and Co edge saturations by employing the density functional theory in combination with the non-equilibrium Green's function. The computational results forecast that different types of saturated atoms at both edge of ribbons mainly contribute to the electronic transport properties of molecular junctions. The metal edge saturation of Co atom is used to the one edge of ZBPNR which can induce an identical electronic transport property. Interestingly, the negative differential resistance (NDR) phenomena can be observed in our proposed ZBPNR junctions with an analysis of internal physical mechanism. Our theoretical results could support the possibility of potential applications to design 2D electronic devices based on the material of BP in future.     

Electronic and optical properties of black phosphorus doped with Au,Sn and I atoms

In this study, the electronic and the optical properties of monolayer black phosphorus (BP) doped with Gold (Au), Tin (Sn) and Iodine (I) atoms have been investigated by the density-functional theory (DFT) method. In the calculations, the electronic and the optical properties of monolayer BP have been substantially changed with doping. Monolayer BP has a narrow bandgap as 0.85 eV, BP doped with these atoms, results in a metallic behaviour and nearly spin gapless band gap behaviour. The dielectric constant of BP which shows anisotropic optical properties due to different edge states as zigzag and armchair has been changed with doping especially with Au.     

Electrically Tunable Energy Bandgap in Dual-Gated Ultra-Thin Black Phosphorus Field Effect Transistors

The energy bandgap is an intrinsic character of semiconductors, which largely determines their properties. The ability to continuously and reversibly tune the bandgap of a single device during real time operation is of great importance not only to device physics but also to technological applications. Here we demonstrate a widely tunable bandgap of few-layer black phosphorus(BP) by the application of vertical electric field in dual-gated BP field-effect transistors. A total bandgap reduction of 124 meV is observed when the electrical displacement field is increased from 0.10 V/nm to 0.83 V/nm. Our results suggest appealing potential for few-layer BP as a tunable bandgap material in infrared optoelectronics, thermoelectric power generation and thermal imaging.