Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW
Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW
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DOI：
10.1063/5.0072995
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发表时间：
2021-12-07
影响因子：
4.4
通讯作者：
Liu, Zhen-Fei
中科院分区：
文献类型：
--
作者：
Adeniran, Olugbenga;Liu, Zhen-Fei
单层过渡金属二硫族化合物与（金属）酞菁分子之间形成的界面具有广阔的能量应用前景，并为研究混合维分子-半导体异质结构提供了一个平台。准确表征这些界面上的前沿能级排列是基本理解两个光子吸收体之间电荷转移动力学的关键。本文采用第一线底物筛选GW方法定量表征了一系列界面的准粒子电子结构：吸附在单层MX2上的无金属酞菁（H2Pc） （M = Mo， W; X = S, Se）和吸附在MoX2上的锌酞菁（ZnPc） （X = S, Se）。此外，我们利用介电包埋GW方法揭示了常用的α -石英（SiO2）衬底在H2Pc:MoS2界面上的介电屏蔽效应。我们的计算为这些界面提供了一套系统的GW结果，为一系列类似系统提供了结构-性能关系，并为未来的实验和理论研究提供了基准。由AIP出版社独家授权出版。
Interfaces formed between monolayer transition metal dichalcogenides and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor heterostructures in general. An accurate characterization of the frontier energy level alignment at these interfaces is key in the fundamental understanding of the charge transfer dynamics between the two photon absorbers. Here, we employ the first-principles substrate screening GW approach to quantitatively characterize the quasiparticle electronic structure of a series of interfaces: metal-free phthalocyanine (H2Pc) adsorbed on monolayer MX2 (M = Mo, W; X = S, Se) and zinc phthalocyanine (ZnPc) adsorbed on MoX2 (X = S, Se). Furthermore, we reveal the dielectric screening effect of the commonly used alpha-quartz (SiO2) substrate on the H2Pc:MoS2 interface using the dielectric embedding GW approach. Our calculations furnish a systematic set of GW results for these interfaces, providing the structure-property relationship across a series of similar systems and benchmarks for future experimental and theoretical studies. Published under an exclusive license by AIP Publishing.