Effects of dangling bonds and diameter on the electronic and optical properties of InAs nanowires

RSC Advances ◽  
2015 ◽  
Vol 5 (30) ◽  
pp. 23320-23325 ◽  
Author(s):  
E. Gordanian ◽  
S. Jalali-Asadabadi ◽  
Iftikhar Ahmad ◽  
S. Rahimi ◽  
M. Yazdani-Kachoei
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Inas Nanowires

In this article we explore the effects of dangling bonds and diameter on the electronic properties of the wurtzite InAs nanowires (NWs) using the density functional theory.

Effect of Ti incorporation on the electronic structure and optical properties of MoS2 (a first principle study)

2021 ◽  
Author(s):  
Perveen Akhtar ◽  
M. Junaid Iqbal Khan
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
First Principle ◽  
Photovoltaic Devices ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory

Abstract Current study contains the results of the structural, electronic, and optical properties of the Ti doped MoS2. We perform this research using the density functional theory where we employ PBE-GGA approximation in the Wien2k code. We substitute Mo atoms with Ti atoms and calculated structural, electronic, and optical properties. The results of PDOS and TDOS indicate that Ti 3d-states help in tuning the electronic properties. Optical absorption is blue shifted upon adding Ti contents to the host MoS2. An increase in refractive index and dielectric constant is observed. However, absorption and conductivity is improved for the 5.55% Ti concentration which points that Ti:MoS2 material may be used for fabrication of the optoelectronic, photonic, and photodetector and photovoltaic devices.

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties

A Density Functional Study of PdCn(n= 2-12) Clusters

2013 ◽  
Vol 652-654 ◽  
pp. 815-818
Author(s):  
Yan Wei ◽  
Jia Xin Xu ◽  
Xiao Mei Yuan ◽  
Xiao Hui Zheng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Turning Point ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

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