“…where the fill factor (β FF ) is set to 0.65, V OC , J SC , P solar , E g and ∆E c represent the open-circuit voltage, short circuit current, total incident solar energy, band gap of donor and conduction band offset, respectively. ZrS 3 /HfS 3 (16%-18%) [80], In 2 SSe 2 /In 2 SeS 2 (15.5%) [81], and SnS/GaSe (18%) [82], and is higher than ZrS 3 /MoS 2 (14.2%) [83], GaTe/InS (11%) [21], and BP/SnSe (11.96%) [84].…”
The construction of two-dimensional (2D) van der Waals (vdW) heterostructures is an effective strategy to overcome the intrinsic disadvantages of individual 2D materials. Herein, by employing first-principles calculations, the electronic structures and potential applications in the photovoltaic field of the β-In2X3/α-In2X3 (X = S and Se) vdW heterostructures have been systematically unraveled. Interestingly, the band alignments of β-In2S3/α-In2S3, β-In2Se3/α-In2Se3, and β-In2Se3/α-In2S3 heterostructures can be transformed from type-I to type-II by switching the polarization direction of α-In2X3 layers. It is highlighted that the light-harvesting ability of the β-In2X3/α-In2X3 vdW heterostructures is significantly higher than the corresponding monolayers in nearly the entire visible light region. Interestingly, type-II β-In2S3/α-In2Se3↓ heterostructure can achieve the power conversion efficiency of 17.9 %, where the α-In2Se3 layer acts as a donor and the β-In2S3 layer displays as the acceptor. The present research not only provides an in-depth understanding that the out-of-plane polarization of α-In2X3 monolayers can efficiently modulate the band edge alignment of the β-In2X3/α-In2X3 vdW heterostructures, but also paves the way for the application of these heterostructures in the field of photovoltaics and optoelectronics.
“…where the fill factor (β FF ) is set to 0.65, V OC , J SC , P solar , E g and ∆E c represent the open-circuit voltage, short circuit current, total incident solar energy, band gap of donor and conduction band offset, respectively. ZrS 3 /HfS 3 (16%-18%) [80], In 2 SSe 2 /In 2 SeS 2 (15.5%) [81], and SnS/GaSe (18%) [82], and is higher than ZrS 3 /MoS 2 (14.2%) [83], GaTe/InS (11%) [21], and BP/SnSe (11.96%) [84].…”
The construction of two-dimensional (2D) van der Waals (vdW) heterostructures is an effective strategy to overcome the intrinsic disadvantages of individual 2D materials. Herein, by employing first-principles calculations, the electronic structures and potential applications in the photovoltaic field of the β-In2X3/α-In2X3 (X = S and Se) vdW heterostructures have been systematically unraveled. Interestingly, the band alignments of β-In2S3/α-In2S3, β-In2Se3/α-In2Se3, and β-In2Se3/α-In2S3 heterostructures can be transformed from type-I to type-II by switching the polarization direction of α-In2X3 layers. It is highlighted that the light-harvesting ability of the β-In2X3/α-In2X3 vdW heterostructures is significantly higher than the corresponding monolayers in nearly the entire visible light region. Interestingly, type-II β-In2S3/α-In2Se3↓ heterostructure can achieve the power conversion efficiency of 17.9 %, where the α-In2Se3 layer acts as a donor and the β-In2S3 layer displays as the acceptor. The present research not only provides an in-depth understanding that the out-of-plane polarization of α-In2X3 monolayers can efficiently modulate the band edge alignment of the β-In2X3/α-In2X3 vdW heterostructures, but also paves the way for the application of these heterostructures in the field of photovoltaics and optoelectronics.
“…65,66 Due to the small E d g and large CBO, the PCEs of the PtNCl/PdNF, PdNCl/PdNF, PtNCl/FeNF and PdNCl/FeNF heterostructures are below 10%. Inversely, a small CBO (0.04 eV) together with an appropriate E d g (1.38 eV) 53 lead to an optimal PCE value (23.45%) for the OsNCl/FeNCl heterostructure, which is competitive with the reported heterostructure materials (13.60% for PtS 2 /MoTe 2 , 67 17.24% for BP/SnSe 68 and 20.42% for MoS 2 /BP 69 ). The effects of the CBO and E d g on the PCE values can be clearly observed in Fig.…”
We systematically report a family of two-dimensional (2D) Janus transition-metal nitride halides (TNHs, T = Ti, Zr, Hf, Fe, Pd, Pt, Os, and Re; H = Cl and F) with breaking of both in-plane and out-of-plane structural symmetry.
“…根据定义, 太阳能电池材料的性能可以通过能量转换效率(power conversion efficiency, PCE)来定量 评估 [50] : [51] , E g 和 ΔE c 分别是施主带隙和导带偏移(conduction band offset, CBO 异质结构太阳能电池,如 PCBM/CBN(10-20%) [52] ,g-SiC/GaN(12-20%) [53] ,SnO 2 /TiO 梯度异质结 (18.08%) [54] , 2D GaX/SnS 2 (16%) [55] , 钙钛矿基异质结构(21.02%) [56] 和 BP/SnSe(17.24%) [57] recombination of carriers. Therefore, the electrons and holes that can be actually used in the reaction are significantly reduced.…”
MoS 2 -AlS/BS 复合结构具有极低的失配度和天然的 II 型异质结能带形式; MoS 2 -XS 的价带顶和导 带底分别由 MoS 2 和 XS 构成,但异质结构具有比纯净结构更低的有效质量和更好的输运特性; 当 MoS 2 -BS 复合结构应用于太阳能电池时,其能量转换效率高达~20.4%.
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