相关论文: Discovery of Novel Silicon Allotropes with Optimiz…

Utilizations of silicon-based luminescent devices are restricted by the indirect-gap nature of diamond silicon. In this study, the high-throughput method is employed to expedite discoveries of direct-gap silicon crystals. The machine…

Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…

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…

Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic…

Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…

The theoretical maximum efficiency of a solar cell is typically characterized by a detailed balance of optical absorption and emission for a semiconductor in the limit of unity radiative efficiency and an ideal step-function response for…

Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…

CsPbI3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density…

Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic…

Silicon in a cubic diamond structure currently plays a significant role in the photovoltaic industry. However, the intrinsic band structures of crystalline silicon restrict its sunlight conversion efficiency. Recently, a clathrate-like…

Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…

This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…

Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

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$^3$…

The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…

We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…

This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…