Ionization potential and electron affinity via inverse surface-energy-weighted averaging in ZnO, NiO, and CH₃NH₃PbI₃

IF 4.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

Colloid and Interface Science Communications Pub Date : 2026-03-01 Epub Date: 2026-02-10 DOI:10.1016/j.colcom.2026.100874

Chumpol Supatutkul , Sukrit Sucharitakul , Sittichain Pramchu , Yongyut Laosiritaworn , Atchara Punya Jaroenjittichai

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Abstract

Accurate vacuum-referenced band edges are important for predicting contact barriers and interfacial transport, but values taken from a single surface can misrepresent real crystallites that expose many facets. We develop a workflow that explicitly calculates the ionization potential (IP) and electron affinity (EA) of each facet using slab models with dipole corrections. These facet-resolved quantities are then combined through an inverse–surface-energy weighted average to obtain the final band edges. We introduce three averaging protocols: CLES (Converged Low-Energy Set), the smallest set of low-γ facets for which the weighted average converges within 0.1 eV; PFS (Principal Facet Set), a symmetry-based average over seven low-index surfaces; and CFS (Comprehensive Facet Set), the average over all 25 facets studied. CLES converges with four facets for ZnO, eight for NiO, and twelve for CH₃NH₃PbI₃. PFS remains within ∼0.1–0.2 eV of experiment, and the resulting surface-weighted IP and EA support interface design in perovskite optoelectronics.

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在ZnO， NiO和CH₃NH₃PbI₃中通过逆表面能加权平均的电离势和电子亲和

准确的真空参考带边缘对于预测接触屏障和界面传输非常重要，但是从单个表面获取的值可能会歪曲暴露许多方面的真实晶体。我们开发了一个工作流程，明确计算电离势（IP）和电子亲和（EA）的每个方面使用板模型与偶极子修正。然后通过逆表面能量加权平均将这些面分辨量组合起来，以获得最终的带边缘。我们介绍了三种平均协议：CLES (Converged low- energy Set)，即加权平均收敛在0.1 eV内的最小低γ面集；PFS (Principal Facet Set)，基于对称的7个低指数曲面的平均值；综合关节面集（Comprehensive Facet Set， CFS）是25个关节面的平均值。对于ZnO， CLES有四个面收敛，NiO有八个面收敛，CH₃NH₃PbI₃有十二个面收敛。PFS保持在实验的~ 0.1-0.2 eV范围内，所得的表面加权IP和EA支持钙钛矿光电子学中的接口设计。

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来源期刊

Colloid and Interface Science Communications Materials Science-Materials Chemistry

CiteScore

9.40

自引率

6.70%

发文量

125

审稿时长

43 days

期刊介绍： Colloid and Interface Science Communications provides a forum for the highest visibility and rapid publication of short initial reports on new fundamental concepts, research findings, and topical applications at the forefront of the increasingly interdisciplinary area of colloid and interface science.