First-principles study of photovoltaics and carrier mobility for non-toxic halide perovskite CH3NH3SnCl3: theoretical prediction

2016 ◽  
Vol 18 (32) ◽  
pp. 22188-22195 ◽  
Author(s):  
Lin-Zhi Wang ◽  
Yu-Qing Zhao ◽  
Biao Liu ◽  
Li-Juan Wu ◽  
Meng-Qiu Cai
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Theoretical Prediction ◽  
Crystal Structures ◽  
First Principles ◽  
Carrier Mobility ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Halide Perovskite

The crystal structures, optical properties and carrier mobility for three phases of non-toxic perovskite halide CH3NH3SnCl3 are calculated by applying density functional theory with the nonlocal van der Waals (vdW) correlation.

Bandgap control and optical properties of β-Si3N4 by single- and co-doping from a first-principles simulation

2018 ◽  
Vol 32 (14) ◽  
pp. 1850178 ◽  
Author(s):  
Xuefeng Lu ◽  
Xu Gao ◽  
Junqiang Ren ◽  
Cuixia Li ◽  
Xin Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Formation Energy ◽  
Blue Shift ◽  
Functional Theory ◽  
Co Doping ◽  
Charge Density Difference ◽  
Co Doped

Bandgap tailoring of [Formula: see text]-Si3N4 is performed by single and co-doping by using density functional theory (DFT) of PBE functional and plane-wave pseudopotential method. The results reveal that a direct bandgap transfers into an indirect one when single-doped with As element. Also, a considerate decrease of bandgap to 0.221 eV and 0.315 eV is present for Al–P and As–P co-doped systems, respectively, exhibiting a representative semiconductor property that is characteristic for a narrower bandgap. Compared with other doped systems, Al-doped system with formation energy of 2.67 eV is present for a more stable structure. From charge density difference (CDD) maps, it is found that the blue area between co-doped atoms increases, illustrating an enhancement of covalent property for Al–P and Al–As bonds. Moreover, a slightly obvious “Blue shift” phenomenon can be obtained in Al, Al–P and Al–As doped systems, indicating an enhanced capacity of responses to light, which contributes to the insight for broader applications with regard to photoelectric devices.

Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS2and SnSe2: a first principles study

2017 ◽  
Vol 19 (31) ◽  
pp. 20677-20683 ◽  
Author(s):  
Aamir Shafique ◽  
Abdus Samad ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Carrier Mobility ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Functional Theory ◽  
First Principles Study ◽  
High Carrier Mobility ◽  
High Carrier

Using density functional theory, we systematically investigate the lattice thermal conductivity and carrier mobility of monolayer SnX2(X = S, Se).

First Principles Studies on Structural, Electronic and Optical Properties of SnO2

2014 ◽  
Vol 900 ◽  
pp. 203-208 ◽  
Author(s):  
Ting Ting Shao ◽  
Fu Chun Zhang ◽  
Wei Hu Zhang
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Plane Wave ◽  
Qualitative Analysis ◽  
First Principles ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Electronic And Optical Properties

The structural, electronic, and optical properties of rutile-type SnO2 are studied by plane-wave pseudopotential density functional theory (DFT) with GGA, LDA, B3LYP and PBE0 respectively. The computing results show that the band gap getting from PBE0 and B3LYP is much more consistent with the available experimental data than that from GGA and LDA, no matter what the latter use ultra-soft pseudopotential or norm conserving pseudopotential. However, the density of state, real part and imaginary part of dielectric function calculating from every type is basically similar in qualitative analysis.

scholarly journals HfS2/MoTe2 vdW heterostructure: bandstructure and strain engineering based on first-principles calculation

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2615-2623 ◽  
Author(s):  
Xinge Yang ◽  
Xiande Qin ◽  
Junxuan Luo ◽  
Nadeem Abbas ◽  
Jiaoning Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Strain Engineering ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Vdw Heterostructure

In this study, a multilayered van der Waals (vdW) heterostructure, HfS2/MoTe2, was modeled and simulated using density functional theory (DFT).

Fibrous red phosphorene: a promising two-dimensional optoelectronic and photocatalytic material with a desirable band gap and high carrier mobility

2020 ◽  
Vol 22 (24) ◽  
pp. 13713-13720 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Jiesen Li ◽  
Yuanqing Wu ◽  
Lu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Photocatalytic Material

By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene.

scholarly journals Novel superconducting structures of BH2 under high pressure

2019 ◽  
Vol 21 (10) ◽  
pp. 5466-5473 ◽  
Author(s):  
Wen-Hua Yang ◽  
Wen-Cai Lu ◽  
Shan-Dong Li ◽  
Xu-Yan Xue ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
High Pressure ◽  
Crystal Structures ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Genetic Algorithm Method

The high-pressure crystal structures and superconductivity of BH2 were studied using the genetic algorithm method combined with first-principles density functional theory calculations.

scholarly journals First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

2021 ◽  
pp. X
Author(s):  
Hongbo TANG ◽  
Qiuyue LI ◽  
Jian ZHOU ◽  
Lihua XIAO ◽  
Ping PENG
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Near Infrared ◽  
Infrared Light ◽  
First Principles Calculations ◽  
Functional Theory ◽  
La Doped

Received 03 January 2020; accepted 17 June 2020 We have investigated the optical properties of La (0, 0.125, 0.250) doped YB6 by means of first-principles calculations within the framework of density functional theory. It was found that electronic and optical properties of YB6 crystals varied remarkably when Y atoms were replaced with La atoms. Furthermore, with increasing content of La in YB6 crystals from 12.5 % to 25 % reflectivity and absorption coefficient of near infrared light decreased obviously, while the transmittance was enhanced.

Effects of rare earth adsorption on electronic structure and optical properties in β-Si3N4 ceramics from first principles

RSC Advances ◽  
2014 ◽  
Vol 4 (96) ◽  
pp. 53570-53574 ◽  
Author(s):  
Yin Wei ◽  
Hongjie Wang ◽  
Xuefeng Lu ◽  
Jiangbo Wen ◽  
Min Niu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Silicon Nitride ◽  
Rare Earths ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Si3n4 Ceramics

Electronic structure and optical properties of silicon nitride adsorbed by rare earths are explored by density functional theory.

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