NH3 Adsorption on Arsenene: A First Principle Study

A detailed discussion has been made for NH 3 affinity towards arsenene sheet. First principle calculations suggest that NH3 get adsorbed on pristine arsenene with weak binding. Doping with Germanium and Selenium respectively decreased and increased energy bnad gap. NBO analysis suggest arsenic (As)...

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Bibliographic Details
Published in2015 IEEE International Symposium on Nanoelectronic and Information Systems pp. 248 - 251
Main Authors Khan, Md Shahzad, Ranjan, Venkatesh, Srivastava, Anurag
Format Conference Proceeding
LanguageEnglish
Published IEEE 01.12.2015
Subjects
Adsorption
Atomic layer deposition
Band structure
Chemicals
Density functional theory
Density of states
Dispersion
Doping
Graphene
Nanosheet
NBO
Sensors
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Summary:A detailed discussion has been made for NH 3 affinity towards arsenene sheet. First principle calculations suggest that NH3 get adsorbed on pristine arsenene with weak binding. Doping with Germanium and Selenium respectively decreased and increased energy bnad gap. NBO analysis suggest arsenic (As) valance-p orbital have active participations in binding with Ge and Se. Germanium and Selenium doping results in stronger binding of NH 3 to arsenene sheet depend upon level of theory used in DFT calculations. Molecular orbital diagram picture reveals lone pair electron dispersion from NH 3 to arsenene sheet.
DOI:10.1109/iNIS.2015.61