文献类型：期刊文献

英文题名：Tuning the optoelectronic properties of two-dimensional β-Ga₂O₃ using surface passivation and the layer thickness

作者：Wang, Xueting[1,2];Liu, Defeng[1,2];Wang, Xiaowei[1,2];Liu, Zhun[4,5];Luo, Shulin[3]

机构：[1]Liaocheng Univ, Shandong Key Lab Opt Commun Sci & Technol, Liaocheng 252000, Peoples R China;[2]Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252000, Peoples R China;[3]Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Joint Int Res Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Jiangsu, Peoples R China;[4]Shaoxing Univ, Dept Phys, Shaoxing 312000, Peoples R China;[5]Shaoxing Univ, Zhejiang Engn Res Ctr MEMS, Shaoxing 312000, Peoples R China

年份：2025

卷号：246

外文期刊名：COMPUTATIONAL MATERIALS SCIENCE

收录：SCI-EXPANDED(收录号：WOS:001313124700001)、、EI(收录号：20243717029052)、Scopus(收录号：2-s2.0-85203467580)、WOS

基金：This research was funded by the Natural Science Foundation of Shandong Province (Grants No. K22LB73 and K23LB102) , Jiangsu Funding Program for Excellent Postdoctoral Talent (2022ZB541) , and China Postdoctoral Science Foundation (2022M722326) . We gratefully acknowledge HZWTECH for providing the computation facilities.

语种：英文

外文关键词：Two-dimensional gallium oxide; Surface passivation; Layer thickness; First-principles calculations

外文摘要：In this study, we aim to comprehensively investigate the effects of surface passivation and layer thickness modulation on the structural and optoelectronic properties of 2D beta-Ga2O3 using first-principles calculations. Our bonding character simulations predict the formation of fully hydrogenated, fully halogenated, and hydro-halogenated monolayers of beta-Ga2O3. The results show that hydrogenation, fluorination, hydro-fluorination, and hydro-chlorination effectively passivate monolayer beta-Ga2O3, whereas chlorination, bromination, iodization, hydro-bromination, and hydro-iodization do not. The failure of these latter processes is attributed to the large atomic radii of the passivating atoms, which induce significant lattice distortions. The electronic properties, including band gap and band edge level, are primarily influenced by the electronegativities and orbital energies of the passivating atoms. For pristine 2D beta-Ga2O3, electronic properties are largely independent of layer thickness. However, in atom-passivated 2D beta-Ga2O3, band gaps and electron affinities vary with the number of layers due to enhanced coupling between the passivating atoms and Ga/O, along with relatively minor shifts in the conduction band minimum. Additionally, both atom passivation and layer thickness modulation improve various optical properties of 2D beta-Ga2O3, including dielectric function, optical absorption, and photoconductivity. Notably, the newly reported hydro-chlorination configuration demonstrates lower energy compared to previously reported configurations, along with a direct band gap, an elevated valence band edge, and enhanced optical absorption relative to its bare form. Our study provides theoretical insights into the manipulation of electronic and optical properties in 2D beta-Ga2O3, establishing a foundation for surface charge transfer doping of beta-Ga2O3.