Structural,electronic, and optical properties of ZnO:ZnSnN2 compounds for optoelectronics and photocatalyst applications

Semiconductors with suitable band gap are highly desirable for the applications in optoelectronic and energy conversion devices. In this work, using the recently developed strongly constrained and appropriately normed (SCAN) density functional calculations in conjunction with hybrid functional, we investigate the structural, electronic, and optical properties of earth abundant element based ZnO:ZnSnN₂ compounds formed through alloying. The proposed ZnO:ZnSnN₂ compounds in the low energy configurations possess band gaps of 2.28 eV-2.52 eV. The decrease in band gap compared to ZnO is mainly attributed to the p-d repulsion between N 2p+O 2p and Zn 3d electrons that lifts the top of valence band. For the ZnO:ZnSnN₂ compounds studied the band edges straddle the water redox potentials and the absorption onsets lie in the visible light range. Our studies are helpful for ZnO:ZnSnN₂ compounds' experimental synthesis and future application in optoelectronics and photocatalyst.     

Readjustment of the Bohr stopping force from energies of keV/n to a few tens of MeV/n ions in elemental targets

An analytical approach for the electronic stopping force for non-relativistic energies that has no adjustable parameters has been developed. The approach combines the Bohr model for the close collisions and the Firsov model for the distant collisions. In order to combine the two models, a probabilistic model was introduced. We have applied our model to ¹⁶O in ¹²C, ¹⁶O in ²⁷Al, ⁸⁴ Kr in ²⁷Al, ⁵Li in ¹²C, ¹²C in ¹²C, and ¹³²Xe in ¹²C systems and compared with SRIM/MSTAR software, the original Bohr model, the Firsov model and available experimental data. We have found that the calculated electronic stopping force values are in agreement with the general qualitative behaviour of the electronic stopping force as a function of particle velocity reported in the literature. The proposed analytical formula is expected to be valid for other projectile-target combinations but more experimental data are needed to verify this assumption.     

氧化石墨烯纳米剪裁方法

石墨烯纳米剪裁先进方法的研究对于基于石墨烯的电子和光学设备非常重要。本文利用模板法制作反蛋白石结构,并借助反蛋白石纳米网结构,利用光催化还原氧化石墨烯,对氧化石墨烯进行纳米剪裁,形成具有纳米尺度的石墨烯。对还原后的氧化石墨烯表面进行扫描电子显微镜表征和红外光谱表征,并研究剪裁后石墨烯的电学性质。实验表明,反应时间、胶粒大小都会对剪裁后氧化石墨烯的周期和颈宽有影响,进而影响还原后氧化石墨烯的电学性质。利用纳米网状结构对石墨烯进行纳米剪裁是一种可行的方法,通过控制模板尺寸和反应条件可以控制裁剪后的性质。     

Properties of RhP predicted by first-principles

Using density functional theory combined with a global crystal structure search with the particle swarm optimization method, we propose three stable three-dimensional (3D) metallic RhP structures, namely, the Cmcm (RhP-I), P6/mmm (RhP-II), and P6₃mc (RhP-III) phases. All these structures are found to be dynamically stable through vibrational normal mode calculations, indicating that they could be successfully synthesized in experiments. We show that the RhP-I phase has a relatively high thermodynamic stability and high mechanical strength in comparison with the others. The RhP-II and RhP-III phases have porous structures which could accommodate small atoms or molecules. However their thermodynamics are poor, especially the RhP-III phase. The RhP-II structure is stable at 500 K, but the RhP-III fails to survive even at the freezing point of water. Importantly, all these materials have one dimensional conducting channels corresponding to ultrahigh Fermi velocities. Moreover, the porous hexagonal RhP-II and III structures exhibit excellent ability to trap lithium, hydrogen, oxygen, and boron atoms. The RhP-II structure could be especially useful for directly dissociating the hydrogen molecule into two atoms without an energy barrier. In the present study, we identify three new metallic structures to the family of RhP structures, and anticipate their potential for technological applications.     

First-principles study on the electronic transport properties of M/SiC Schottky junctions (M=Ag,Au and Pd)

In this work, we investigate the electronic transport properties of M/SiC Schottky junctions (M=Ag, Au and Pd). The results show that the band structures of hydrogenated zigzag SiC nanoribbons (ZSiCNRs) and hydrogenated armchair SiC nanoribbons (ASiCNRs) are almost unaffected by their width changes. When the hydrogenated 7-ASiCNR is directly connected to the Ag, Au and Pd electrode, the transmission spectra of three metal-semiconductor junctions show that the Fermi level of metal is pinned to a fixed position in the semiconductor band gap of hydrogenated 7-ASiCNR. The nearly same rectifying current-voltage characteristics are found in three metal-semiconductor junctions. The average rectification ratios of three M/SiC Schottky junctions are all in the neighborhood of 10⁶. In other word, the M/SiC Schottky junction has remarkable application prospect as the candidate for Schottky Diode.     

Tunable electronic and optical properties of SnC/BAs heterostructure by external electric field and vertical strain

Based on the first-principles method, we investigate the electronic structure of SnC/BAs van der Waals (vdW) heterostructure and find that it has an intrinsic type-II band alignment with a direct band gap of 0.22 eV, which favors the separation of photogenerated electron–hole pairs. The band gap can be effectively modulated by applying vertical strain and external electric field, displaying a large alteration of band gap via the strain and experiencing an indirect-to-direct band gap transition. Moreover, the band gap of the heterostructure varies almost linearly with external electric field, and the semiconductor-to-metal transition can be realized in the presence of a strong electric field. The calculated band alignment and the optical absorption reveal that the SnC/BAs heterostructure could present an excellent light-harvesting performance. Our designed heterostructure is expected to have great potential applications in nanoelectronic devices and photovoltaics and optical properties.     

Tunable magnetism through edge functionalization in zigzag green phosphorene nanoribbons

Ab initio density-functional theory calculations with spin polarization are performed to explore magnetic properties in zigzag green phosphorene nanoribbons (ZGPNRs) with no passivation or edge-saturated by H, OH and O chemical species. It is found that antiferromagnetic order at intra-edges is the most energetically favorable for the pristine and oxygen passivated ribbons, while H- or OH-saturated ZGPNRs show nonmagnetic order. It indicates that edge states arising from the unsaturated bonds are vital for the formation of the magnetic moment in the ZGPNRs. The magnitude of the edge magnetism in the pristine and O-saturated ZGPNRs is comparable to that in zigzag black phosphorene nanoribbons. Electronic band structures, spin densities and spd-orbital projected density of states for the studied pristine and O-passivated ZGPNRs are further analyzed to study their electronic properties. The magnetic and electronic properties discovered in the ZGPNRs may suggest potential applications in future spintronics and electronics.     

Li[LiCs2Cl][Ga3S6]: A Nanoporous Framework of GaS4 Tetrahedra with Excellent Nonlinear Optical Performance

A large nonlinear optical (NLO) coefficient and a wide band gap are two crucial but contradictory parameters that are difficult to achieve simultaneously in a single infrared (IR) NLO compound. A salt‐inclusion chalcogenide (SIC), Li[LiCs₂Cl][Ga₃S₆] ( 1 ), was prepared that presents a nanosized tunnel framework constructed from monotype chalcogenide tetrahedra. Highly oriented covalent GaS₄ tetrahedra in the host lead to a moderate second harmonic generation response (0.7 AgGaS₂), and ionic guests effectively broaden the band gap to the widest value (4.18 eV) among all IR NLO chalcogenides, thereby achieving a remarkable balance between NLO efficiency and band gap.