The electronic properties of point defects in earth-abundant photovoltaic material Zn3P2: A hybrid functional method study

2013 ◽  
Vol 113 (1) ◽  
pp. 013708 ◽  
Author(s):  
Wan-Jian Yin ◽  
Yanfa Yan
Keyword(s):  
Electronic Properties ◽  
Point Defects ◽  
Functional Method ◽  
Hybrid Functional ◽  
Earth Abundant ◽  
Photovoltaic Material

Thermodynamics, kinetics and electronic properties of point defects in β-FeSi2

2019 ◽  
Vol 21 (20) ◽  
pp. 10497-10504 ◽  
Author(s):  
Jun Chai ◽  
Chen Ming ◽  
Xiaolong Du ◽  
Pengfei Qiu ◽  
Yi-Yang Sun ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Point Defects ◽  
Systematic Study ◽  
Wide Temperature Range ◽  
Semiconductor Material ◽  
Temperature Range ◽  
Earth Abundant

β-FeSi2, a semiconductor material made of two of the most earth-abundant elements, has important applications in thermoelectrics, photovoltaics and optoelectronics owing to its attractive properties such as suitable band gap and air stability over a wide temperature range. In this paper, we present a systematic study on point defects in this material.

A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination

2018 ◽  
Vol 20 (1) ◽  
pp. 256-261 ◽  
Author(s):  
Pin-Wen Guan ◽  
Zi-Kui Liu
Keyword(s):  
Point Defects ◽  
Defect Chemistry ◽  
Functional Study ◽  
Hybrid Functional ◽  
Experimental Conditions ◽  
Native Point Defects ◽  
Carrier Recombination ◽  
The Earth ◽  
Earth Abundant ◽  
Solar Material

Study of defect chemistry in the earth-abundant solar material Cu2SnS3 reveals abundant deep centers causing recombination under typical experimental conditions.

scholarly journals The electronic properties of impurities (N, C, F, Cl and S) in Ag3PO4: A hybrid functional method study

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Yang Huang ◽  
Tai Ma ◽  
Qing-yuan Chen ◽  
Chao Cao ◽  
Yao He
Keyword(s):  
Electronic Properties ◽  
Functional Method ◽  
Hybrid Functional

scholarly journals Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Lei Wang ◽  
Yongpeng Shi ◽  
Mingfeng Liu ◽  
Ao Zhang ◽  
Yi-Lun Hong ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Layer Structure ◽  
Atomic Layer ◽  
Type I ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Valence Electrons ◽  
Nonmagnetic Metals ◽  
Standard Density

AbstractThe search for new two-dimensional monolayers with diverse electronic properties has attracted growing interest in recent years. Here, we present an approach to construct MA2Z4 monolayers with a septuple-atomic-layer structure, that is, intercalating a MoS2-type monolayer MZ2 into an InSe-type monolayer A2Z2. We illustrate this unique strategy by means of first-principles calculations, which not only reproduce the structures of MoSi2N4 and MnBi2Te4 that were already experimentally synthesized, but also predict 72 compounds that are thermodynamically and dynamically stable. Such an intercalated architecture significantly reconstructs the band structures of the constituents MZ2 and A2Z2, leading to diverse electronic properties for MA2Z4, which can be classified according to the total number of valence electrons. The systems with 32 and 34 valence electrons are mostly semiconductors. Whereas, those with 33 valence electrons can be nonmagnetic metals or ferromagnetic semiconductors. In particular, we find that, among the predicted compounds, (Ca,Sr)Ga2Te4 are topologically nontrivial by both the standard density functional theory and hybrid functional calculations. While VSi2P4 is a ferromagnetic semiconductor and TaSi2N4 is a type-I Ising superconductor. Moreover, WSi2P4 is a direct gap semiconductor with peculiar spin-valley properties, which are robust against interlayer interactions. Our study thus provides an effective way of designing septuple-atomic-layer MA2Z4 with unusual electronic properties to draw immediate experimental interest.

Structure and Electronic Properties of Grain Boundaries in Earth-Abundant Photovoltaic Absorber Cu2ZnSnSe4

ACS Nano ◽  
2011 ◽  
Vol 5 (11) ◽  
pp. 8613-8619 ◽  
Author(s):  
Junwen Li ◽  
David B. Mitzi ◽  
Vivek B. Shenoy
Keyword(s):  
Grain Boundaries ◽  
Electronic Properties ◽  
Earth Abundant

First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+Uand Hybrid Functional Method

2014 ◽  
Vol 119 (1) ◽  
pp. 556-562 ◽  
Author(s):  
Taedaehyeong Eom ◽  
Hyung-Kyu Lim ◽  
William A. Goddard ◽  
Hyungjun Kim
Keyword(s):  
Iron Oxide ◽  
First Principles ◽  
Functional Method ◽  
Hybrid Functional ◽  
First Principles Study

Study on the optical spectra of the oxygen vacancy in ZnWO4 crystal

2021 ◽  
pp. 2150471
Author(s):  
Gaiping Lian ◽  
Tingyu Liu ◽  
Le Yu
Keyword(s):  
Oxygen Vacancy ◽  
Density Functional ◽  
Defect Formation ◽  
Finite Size ◽  
Optical Spectra ◽  
Functional Method ◽  
Hybrid Functional ◽  
Electron Phonon Coupling ◽  
Correction Scheme ◽  
The Density Functional Theory

ZnWO4 is easy to color, which will reduce the luminous efficiency of the crystal and limit the application of the crystal. In order to study the origin of the color in the crystal, in this paper, the effects of the oxygen vacancy on the optical properties for the ZnWO4 crystal have been studied based on the density functional theory (DFT). The hybrid functional method (HSE) and the finite-size correction scheme (FNV) are used to correct the band edge problem and eliminate the artificial interaction of the charged defects, respectively. On the basis of the corrected defect formation energy, we obtain the optical spectra of the [Formula: see text] and [Formula: see text] centers containing electron-phonon coupling. The calculated absorption and luminescence peaks are at 2.54 eV and 0.79 eV for the [Formula: see text] center and at 2.98 eV and 1.09 eV for the [Formula: see text] center, respectively. The calculated absorption band of the [Formula: see text] center is close to the experimental value of 2.48 eV (500 nm), so we speculate that the coloring of the ZnWO4 crystal is related to the [Formula: see text] center. Meanwhile, the existence of oxygen vacancy makes ZnWO4 crystal to have self-absorption and to increase decay time, which greatly affects the scintillation properties of the crystal.

Concentration of point defects in wurtzite AlN: A hybrid functional study

2012 ◽  
Vol 98 (3) ◽  
pp. 36003 ◽  
Author(s):  
Leonardo Silvestri ◽  
Kerry Dunn ◽  
Steven Prawer ◽  
François Ladouceur
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional

The Structural and Electronic Properties of Carbon-related Point Defects on 4H-SiC (0001) Surface

2022 ◽  
pp. 152461
Author(s):  
Shengsheng Wei ◽  
Zhipeng Yin ◽  
Jiao Bai ◽  
Weiwei Xie ◽  
Fuwen Qin ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Point Defects ◽  
Structural And Electronic Properties ◽  
Related Point
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