Ab initio study of the energy level alignment at semiconductor/organic interface: Coadsorption of acceptor and donor ligands with organic dyes

被引：1

作者：

Golovanov, Viacheslav ^{[1
,2
]}

Golovanova, Viktoria ^{[3
]}

Nazarchuk, Bohdan ^{[2
]}

Rantala, Tapio T. ^{[1
]}

机构：

[1] Tampere Univ, Phys, POB 692, Tampere 33014, Finland

[2] South Ukrainian Univ, Dept Phys, Staroportofrankovskaya str 26, UA-65020 Odessa, Ukraine

[3] Barcelona Inst Sci & Technol, Inst Ciencies Foton, ICFO, Castelldefels 08860, Spain

来源：

APPLIED SURFACE SCIENCE | 2023年 / 616卷

基金：

芬兰科学院;

关键词：

DFT; Organic; inorganic interface; Band alignment; Surface dipole; SENSITIZED SOLAR-CELLS; ELECTRONIC-STRUCTURE; SURFACE; OXYGEN; ZNO; 1ST-PRINCIPLES; DIPOLE; CDS;

D O I：

10.1016/j.apsusc.2023.156514

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Conditions for ab initio evaluation of the surface band alignment in slab models are critically reviewed. Based on the employed approach, we study the relative energy levels arrangement between aromatic dye and wurtzite semiconductor surface and its dependence on the coadsorption of the representative ligands. The obtained results demonstrate the energy level shifts mediated by surface chemistry at the interface. Predictable control of the electronic properties of organically modified semiconductor surfaces can be used as a versatile adjustable in-strument in the performance optimization of optoelectronic devices.

引用

页数：9

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