相关论文: Si3AlP: A new promising material for solar cell ab…

In$_2$Se$_3$ in the three-dimensional (3D) hexagonal crystal structure with space group $P6_1$ ($\gamma$-In$_2$Se$_3$) has a direct band gap of $\sim$1.8 eV and high absorption coefficient, making it a promising semiconductor material for…

We present state-of-the-art first-principle calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-film solar cells. These new phases consist of distorted sp$^3$…

In our present work, five previously proposed sp$^3$ carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated by first-principles method. We find that these allotropes…

Despite the exceeding 23\% photovoltaic efficiency achieved in organic-inorganic hybrid perovskite solar cells obtaining, the stable materials with desirable band gap are rare and are highly desired. With the aid of first-principles…

The structure of an Al(111)3x3-Si surface was examined by combining data from positron diffraction and core-level photoemission spectroscopy. Analysis of the diffraction rocking curves indicated that the overlayer had a flat honeycomb…

Implementation of an optically active material on silicon has been a persistent technological challenge. For tandem photovoltaics using a Si bottom cell, as well as for other optoelectronic applications, there has been a longstanding need…

The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…

Here, the structural, electronic and optical properties of the GaP1-xSbx/Si tandem materials association are determined in view of its use for solar water splitting applications. The GaPSb crystalline layer is grown on Si by Molecular Beam…

The improvement of light absorption in Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures for solar cell applications is studied theoretically. First, using simple approaches we found that light absorption could be improved in a single…

In2O3 is a prototype wide-band-gap semiconductor that exhibits metallic conductivity when highly doped with Sn while retaining a high degree of transparency to visible light. It is widely used as a transparent window/electrode in solar…

Diamond silicon (Si) is the leading material in current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.4 eV) between the direct gap and the indirect gap, which makes it an…

Introducing an isolated intermediate band (IB) into a wide band gap semiconductor can potentially improve the optical absorption of the material beyond the Shockley-Queisser limitation for solar cells. Here, we present a systematic study of…

The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…

Computational searching and screening of new functional materials exploiting earth abundant elements can accelerate developments of their energy applications. Based on a state-of-the-art materials search algorithm and ab initio…

A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…

The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si.…

BaZrS3, a prototypical chalcogenide perovskite, has been shown to possess a direct band gap, an exceptionally strong near band edge light absorption, and good carrier transport. Coupled with its great stability, non-toxicity with earth…

In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…

We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…

Direct comparison between perovskite-structured hybrid organic-inorganic - methyl ammonium lead bromide (MAPbBr3) and all-inorganic cesium lead bromide (CsPbBr3), allows identifying possible fundamental differences in their structural,…