声子振动对硒硫化钼/碲硒化钨异质双层电子结构影响的理论研究

文章以硒硫化钼/碲硒化钨异质双层结构为研究对象,采用基于密度泛函理论(density functional theory,DFT)的第一性原理计算方法,研究界面堆叠形式对体系电子结构的影响。结果表明:4种不同堆叠构型均表现出Ⅱ型能带对齐关系,但具有不同的层间带隙;计算能量最稳定的Te-Se构型的振动结构,发现平面和垂直声子模式的振动分布均表现出高度的空间局域特性;进一步研究频率为425、339、225、204 cm的声子模式对Te-Se构型电子结构的影响,表明激发垂直声子振动能引起界面距离、层内带隙及跃迁偶极矩的显著变化,而且该变化与电子态和声子振动的空间局域性密切相关。研究结果深化了声子振动对过渡金属硫族化合物异质层电子结构影响的认识,为利用声子调控光催化性能提供了理论支撑。

Stacking fault energy and electronic structure of molybdenum under solid solution softening/hardening

Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primarily attractive with negative heats of formation,while the interactions of Mo-Re,and Mo-Zr would be mainly repulsive with positive heats of formation.It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility.On the contrary,the elements of W,Ta,Ti,and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility.Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo.The results are discussed and compared with available evidence in literatures,which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.

Effect of boron/nitrogen co-doping on transport properties of C60 molecular devices

By using nonequilibrium Green＇s function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due to the interaction between the C60 molecule and the metal electrode. The current-voltage curve displays a linear behavior at low bias, and the currents have the relation of MI〉M3〉M4〉M2 when the bias voltage is lower than 0.6 V. Electronic transport properties are affected greatly by the doped atoms. Negative differential resistance is found in a certain bias range for C60 and C58BN molecular devices, but cannot be observed in C59B and C59N molecular devices. These unconventional effects can be used to design novel nanoelectronic devices.

First-principles calculation of structural and thermodynamic properties of titanium boride

The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.