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国家自然科学基金(11364025)

作品数:7 被引量:4H指数:1
相关作者:张博俞伟元路文江薛红涛汤富领更多>>
相关机构:兰州理工大学更多>>
发文基金:国家自然科学基金更多>>
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7 条 记 录,以下是 1-7
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Charge distribution in graphene from quantum calculation
2018年
The local charge distributions of different shape graphene sheets are investigated by using the quantum calculations. It is found that the charge distribution on carbon atom is not uniform, strongly depending on its position in the graphene and its local atomic environment condition. The symmetrical characteristic and geometrical structures of graphene also have an important influence on the charge distribution. The charges of atom at the graphene edge are strongly related to their surrounding bonds. It is found that the charges of double-bonded atom at the zigzag edge are closely related to the bond angle, but the charges of double-bonded atom at the armchair edge are mainly influenced by the area of triangle. The charges of triple-bonded atom at the edge are mainly affected by the standard deviation of the length of the associated triple bonds.
梁泽芬马生凌薛红涛樊丁Jingbo Louise Liu汤富领
关键词:GRAPHENEGEOMETRY
Effects of defect states on the performance of perovskite solar cells被引量:2
2016年
We built an ideal perovskite solar cell model and investigated the effects of defect states on the so- lar cell's performance. The verities of defect states with a different energy level in the band gap and those in the absorption layer CH3NH3PbI3 (MAPbI3), the interface between the buffer layer/MAPbI3, and the interface be- tween the hole transport material (HTM) and MAPbI3, were studied. We have quantitatively analyzed these effects on perovskite solar cells' performance parameters. They are open-circuit voltage, short-circuit current, fill factor, and photoelectric conversion efficiency. We found that the performances of perovskite solar cells change worse with defect state density increasing, but when defect state density is lower than 1016 cm^-3, the effects are small. Defect states in the absorption layer have much larger effects than those in the adjacent interface layers. The per-ovskite solar cells have better performance as its working temperature is reduced. When the thickness of MAPbI3 is about 0.3μm, perovskite solar cells show better comprehensive performance, while the thickness 0.05μm for Spiro-OMeTAD is enough.
司凤娟汤富领薛红涛祁荣斐
H,Cl和F原子钝化Cu2ZnSnS4(112)表面态的第一性原理计算
2018年
采用基于密度泛函理论的第一性原理计算方法系统研究了Cu_2ZnSnS_4体相的晶格结构、能带、态密度及表面重构与H,Cl和F原子在Cu_2ZnSnS_4(112)表面上的吸附和钝化机理.计算结果表明:表面重构出现在以金属原子Cu-Zn-Sn终止的Cu_2ZnSnS_4(112)表面上,并且表面重构使表面发生自钝化;当单个H,Cl或F原子吸附在S原子终止的Cu_2ZnSnS_4(112)表面上时,相比于桥位(bridge)、六方密排(hcp)位和面心立方(fcc)位点,三种原子均在特定的顶位(top)吸附位点表现出最佳稳定性.当覆盖度为0.5 ML时,无论H,Cl还是F原子占据Cu_2ZnSnS_4(112)表面的2个顶位均具有最低的吸附能.以S原子终止的Cu_2ZnSnS_4(112)表面在费米能级附近的电子态主要由价带顶部Cu-3d轨道和S-3p轨道电子贡献,此即表面态.当H,Cl或F原子在表面的覆盖度达0.5 ML时,费米能级附近的表面态降低,其中H原子钝化表面态的效果最佳,Cl原子的效果次之,F原子的效果最差.表面态降低的主要原因在于吸附原子从S原子获得电子致使表面Cu原子和S原子在费米能级处的态密度峰几乎完全消失.
王小卡汤富领薛红涛司凤娟祁荣斐刘静波
关键词:第一性原理钝化
Effects of defect states on the performance of CuInGaSe_2 solar cells被引量:1
2014年
Device modeling has been carried out to investigate the effects of defect states on the performance of ideal CulnGaSe2 (CIGS) thin film solar cells theoretically. The varieties of defect states (location in the band gap and densities) in absorption layer CIGS and in buffer layer CdS were examined. The performance parameters: open-circuit voltage, short-circuit current, fill factor, and photoelectric conversion efficiency for different defect states were quantitatively analyzed. We found that defect states always harm the performance of CIGS solar cells, but when defect state density is less than 10 14 cm-3 in CIGS or less than 10 18 cm-3 in CdS, defect states have little effect on the performances. When defect states are located in the middle of the band gap, they are more harmful. The effects of temperature and thickness are also considered. We found that CIGS solar cells have optimal performance at about 170 K and 2 μm of CIGS is enough for solar light absorption.
万福成汤富领薛红涛路文江冯煜东芮执元
Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations
2016年
Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS (100)/WZ-CdS (100) interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are -0.481 J/m2 (bi-layer terminated interface) and -0.677 J/m2 (monolayer terminated interface). Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.
柳红霞汤富领薛红涛张宇程育汶冯煜东
Phase equilibrium of Cd_(1-x)Zn_xS alloys studied by first-principles calculations and Monte Carlo simulations
2016年
The first-principles calculations based on density functional theory combined with cluster expansion techniques and Monte Carlo (MC) simulations were used to study the phase diagrams of both wurtzite (WZ) and zinc-blende (ZB) Cdl_xZnxS alloys. All formation energies are positive for WZ and ZB Cdl-xZnxS alloys, which means that the Cdl-xZnxS alloys are unstable and have a tendency to phase separation. For WZ and ZB Cdl_xZnxS alloys, the consolute temperatures are 655 K and 604 K, respectively, and they both have an asymmetric miscibility gap. We obtained the spatial distributions of Cd and Zn atoms in WZ and ZB Cd0.sZn0.sS alloys at different temperatures by MC simulations. We found that both WZ and ZB phases of Cdo.sZn0.sS alloy exhibit phase segregation of Cd and Zn atoms at low temperature, which is consistent with the phase diagrams.
张付珍薛红涛汤富领李小康路文江冯煜东
Al纳米晶在Fe表面熔化行为的分子动力学模拟被引量:1
2015年
本文应用分子动力学(MD)方法,采用嵌入势模型,在Al纳米晶熔点以上、Fe熔点以下的温度范围内,对Al原子在Fe(001)、(110)和(111)面上的扩散现象进行了系统研究。结果发现,在模拟时间内Al原子的扩散主要发生在Al和Fe直接接触的第一原子层上,且大部分Al原子沿着Fe表面即x-y平面扩散,仅有极少数Al原子沿着z方向向下扩散。Al原子在不同Fe表面上的主要扩散通道并不相同:在Fe(001)面上Al原子沿[110]和[1-10]的扩散几率大致相同;在Fe(110)面上Al原子主要在Fe表面沿[001]方向扩散;在Fe(111)面上Al原子沿[1-10]、[1-01]和[01-1]的扩散几率大致相同。
张博薛红涛汤富领路文江俞伟元
关键词:分子动力学扩散熔化
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