Theory of covalent adsorbate frontier orbital energies on functionalized light-absorbing semiconductor surfaces

Journal of Physical Chemistry Letters

Volumn 4, Issue 10, 2013, Pages 1701-1706

  Yu, Min ^a   Doak, Peter ^a,b   Tamblyn, Isaac ^c   Neaton, Jeffrey B ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF ONTARIO INSTITUTE OF TECHNOLOGY   (Canada)

Author keywords

density functional theory; energy level alignment; many body perturbation theory; organic semiconductor interface; surface polarization; thiophene functionalized silicon (111)

Indexed keywords

ELECTROSTATIC POLARIZATION; ENERGY LEVEL ALIGNMENT; FRONTIER ORBITAL ENERGIES; MANY BODY PERTURBATION THEORY; MOLECULAR ORBITAL ENERGY; SEMI-CONDUCTOR SURFACES; SILICON (111); SURFACE POLARIZATIONS;

ADSORBATES; ALIGNMENT; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FUNCTIONAL GROUPS; ISOMERS; MOLECULAR ORBITALS; MOLECULES; MONOLAYERS; POLARIZATION; SILICON; THIOPHENE;

SEMICONDUCTING SILICON;

EID: 84878061264     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz400601t     Document Type: Article

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