2021年2月1日 · The structural parameters, band structure (BS), and density of states (DOS) of ZnO wurtzite structure have been investigated by Quantum Wise within LDA (GGA) and LDA (GGA)+U methods by Fritz-Haber-Institute (FHI) pseudopotentials.

2020年3月1日 · In this article, we review the progress of first-principles calculation based on semiempirical DFT + U method for ZnO materials. The structural, optical, and electronic properties, including optimized crystal structure and calculated energy band gap, are discussed, focusing on the effect of selected Hubbard-U value.

2018年5月1日 · Here, we present a state-of-the-art review on the various synthetic approaches of ZnO nanomaterials with V O and their defect-related properties including structural characteristics, band structure, optical, electrical and ferromagnetic properties.

Optical and electronic properties of ZnO doped with interstitial hydrogen were investigated using density functional theory approach. The stable position of H+ was determined in ZnO lattice.

ZnO 是一种直接带隙半导体，导带底和价带顶都位于布里渊区中心 Γ 点处，室温下的带隙宽度（实验值）为 3.376eV。 价带对应于 O 2p 电子束缚态，具有六重简并特征，而导带则是由 Zn 4s 电子态所组成。 由于受到晶体场作用和自旋轨道耦合的影响，ZnO 价带分裂为三个双重简并的子带，分别对应于子带 A、B 和 C，如图 4-2 所示。 自旋轨道耦合倾向于解除具有相同波函数但具有不同自旋方向的简并度，通常将六度简并的价带分裂为四度简并（j=3/2）和两度简并（j=1/2） …

The DOS of CO impurity in ZnO in S222 geometry consists of the atomic contribution of nearest neighbor Zn, O to C in units of states/atom, while the total DOS is scaled to the number of...

2022年11月3日 · Three types of 2D ZnO monolayers, as planer hexagonal-honeycomb (Plan), double-layer honeycomb (Dlhc), and corrugated tetragonal (Tile) structures, show a mechanical and dynamical stability, while the Dlhc-ZnO is the most energetically stable configuration and Plan-ZnO is the second one.

ZnO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths.

2018年4月21日 · 研究团队采用简单的H 2 等离子体刻蚀的方法在二维薄层ZnO纳米片表面产生不同浓度的氧空位缺陷。 利用表面氧空位缺陷导致的电子富集态高效活化CO 2 分子，从而增强CO 2 电化学催化还原活性。 在CO 2 电催化还原反应中，具有高浓度的表面氧空位缺陷ZnO纳米片在- 1.1 V vs RHE的电压下，CO 2 被高效还原成CO产物，其有效电流密度达到- 16.1 mA/cm 2，同时其法拉第效率高达83%左右。 机理研究进一步表明催化活性的增加主要是由于氧空位的引入 …

2018年1月12日 · ZnO is one of the most studied semiconductors, which promises important technological advances in the area of optoelectronic devices [1–3]. A number of physical properties make ZnO superior to other materials, both in terms of device functionalities and chemical processing .